Described herein are crystalline forms of a small molecule cyclin-dependent kinase (cdk) 12 and/or cdk13 inhibitor, as well as pharmaceutical compositions thereof, and methods of use thereof in the treatment of cancer or neoplastic disease.
Described herein are methods of treating cancer using a small molecule CDK12 and/or CDK13 inhibitor and an additional agent. In some embodiments, the small molecule CDK12 and/or CDK13 inhibitor is a compound of Formula (III), or a pharmaceutically acceptable salt thereof. In some embodiments, the small molecule CDK12 and/or CDK13 inhibitor is a compound of Table 1, or a pharmaceutically acceptable salt thereof. In some embodiments, the additional agent is an anti-cancer agent.
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 471/12 - Heterocyclic compounds containing nitrogen atoms as the only ring hetero atoms in the condensed system, at least one ring being a six-membered ring with one nitrogen atom, not provided for by groups in which the condensed system contains three hetero rings
C07D 487/12 - Heterocyclic compounds containing nitrogen atoms as the only ring hetero atoms in the condensed system, not provided for by groups in which the condensed system contains three hetero rings
A61K 31/505 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
Described herein are glucocorticoid receptor (GR) antagonists of Formula (I) and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for the treatment of a GR associated disease or disorder.
A61K 31/4375 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a six-membered ring having nitrogen as a ring hetero atom, e.g. quinolizines, naphthyridines, berberine, vincamine
A61P 37/00 - Drugs for immunological or allergic disorders
A61P 19/10 - Drugs for skeletal disorders for bone diseases, e.g. rachitism, Paget's disease for osteoporosis
A61P 29/00 - Non-central analgesic, antipyretic or antiinflammatory agents, e.g. antirheumatic agentsNon-steroidal antiinflammatory drugs [NSAID]
Described herein are GLP-1R agonists and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for the treatment of a GLP-1 associated disease or disorder, including Type 2 diabetes or obesity.
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
A61P 1/06 - Anti-spasmodics, e.g. drugs for colics, esophagic dyskinesia
A61P 3/10 - Drugs for disorders of the metabolism for glucose homeostasis for hyperglycaemia, e.g. antidiabetics
A61P 25/28 - Drugs for disorders of the nervous system for treating neurodegenerative disorders of the central nervous system, e.g. nootropic agents, cognition enhancers, drugs for treating Alzheimer's disease or other forms of dementia
5.
NOVEL COMPOUNDS AS GLP-1R AGONISTS AND USES THEREOF
Described herein are GLP-1R agonists and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for the treatment of a GLP-1 associated disease or disorder, including Type 2 diabetes or obesity.
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
A61P 1/06 - Anti-spasmodics, e.g. drugs for colics, esophagic dyskinesia
A61P 3/10 - Drugs for disorders of the metabolism for glucose homeostasis for hyperglycaemia, e.g. antidiabetics
A61P 25/28 - Drugs for disorders of the nervous system for treating neurodegenerative disorders of the central nervous system, e.g. nootropic agents, cognition enhancers, drugs for treating Alzheimer's disease or other forms of dementia
6.
METHODS AND SYSTEMS FOR ALCHEMICAL BINDING FREE ENERGY
INSILICO MEDICINE AI LIMITED (United Arab Emirates)
Inventor
Aladinskiy, Vladimir Aleksandrovich
Andreev, Georgy
Kirilin, Evgeny
Zavoronkovs, Aleksandrs
Abstract
A computer-implemented method can include: obtaining a plurality of chemical compounds each having an initial condition and a final condition; computing comparative distances of areas of each of the plurality of chemical compounds in the initial condition and in the final condition, wherein the distances are calculated based on a physical configuration and electrical potential of each chemical compound; forming one or more clusters of the plurality of chemical compounds based on the computed comparative distances of the areas of each of the plurality of chemical compounds; and generating a diagram of changes for the plurality of chemical compounds, the diagram including a plurality of nodes and a plurality of edges, wherein each node indicates one chemical compound, and each edge is a transition from one chemical compound to another chemical compound of the plurality of chemical compounds; sampling conformational states of chemical compounds, preserving reliable microstates and ensuring an optimal transition pathway along with reproducible free energy estimates.
Described herein are sodium channels inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder, including pains.
C07D 405/12 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings linked by a chain containing hetero atoms as chain links
A61K 31/443 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a five-membered ring with oxygen as a ring hetero atom
A61P 29/00 - Non-central analgesic, antipyretic or antiinflammatory agents, e.g. antirheumatic agentsNon-steroidal antiinflammatory drugs [NSAID]
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Computers; Computer software applications, downloadable, for using artificial intelligence for automated machine learning in the field of scientific research and development; Mobile phone software applications, downloadable software for using artificial intelligence for automated machine learning in the field of scientific research and development; Computer software platforms, recorded or downloadable, for using artificial intelligence for automated machine learning in the field of scientific research and development; Data processing apparatus; Data sets, recorded or downloadable, in the field of using artificial intelligence for automated machine learning in the field of scientific research and development; Downloadable Chatbot software for dialogue simulation; User-programmable humanoid robots, not configured; Telepresence robots; Laboratory robots; Humanoid robots with artificial intelligence for use in scientific research Technological research relating to using artificial intelligence for automated machine learning in the field of scientific research and development; Scientific research and development; Research in the field of artificial intelligence; Research and development of new products; Scientific laboratory services; Medical research services in the field of cancer; Consultancy services in the field of artificial intelligence technology; Quality control for others; Chemistry services, namely, conducting chemistry research and development; Medical and scientific research, namely, conducting Clinical trials for others; Biomedical research services; Medical research laboratories; Medical research laboratory services; Drug screening for scientific research and development purposes; Design and development of computer software; Computer software installation, maintenance and repair; Development of computer platforms; Research in the field of computer natural language processing; Design of computer-simulated models; Software as a service (SaaS) services featuring software for conducting scientific research and development; Platform as a service (PaaS) services featuring software for conducting scientific research and development; Electronic data storage; Providing virtual computer systems through cloud computing; Computer programming services for data processing; Conversion of computer programs and data, other than physical conversion; Consultancy in the design and development of computer hardware; Computer system integration service
Described herein are Casitas B-lineage lymphoma (Cbl) inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or condition associated with Cbl-b activity, such as cancers.
Provided herein are methods for treating or preventing a disease caused by veterinary coronavirus in a non-human animal suffering from coronavirus infection, in particular, feline coronavirus infection.
A61K 31/435 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom
A61K 31/495 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with two nitrogen atoms as the only ring hetero atoms, e.g. piperazine
C07D 239/02 - Heterocyclic compounds containing 1,3-diazine or hydrogenated 1,3-diazine rings not condensed with other rings
C07D 401/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings
C07D 403/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings
Disclosed are compounds or pharmaceutically acceptable salts, stereoisomer, or isotopic variant thereof useful as PKMYT1 inhibitors, pharmaceutical compositions comprising the same, and use thereof in the treatment of PKMYT1-associated diseases or conditions such as cancer.
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
A61K 31/407 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having five-membered rings with one nitrogen as the only ring hetero atom, e.g. sulpiride, succinimide, tolmetin, buflomedil condensed with heterocyclic ring systems, e.g. ketorolac, physostigmine
Described herein are methods of treating cancer in a subject in need thereof, comprising administering to the subject (a) a DGKα inhibitor or a pharmaceutically acceptable salt thereof; and (b) an additional agent, in particular an immune checkpoint inhibitor.
A61K 31/4985 - Pyrazines or piperazines ortho- or peri-condensed with heterocyclic ring systems
A61K 31/553 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having seven-membered rings, e.g. azelastine, pentylenetetrazole having at least one nitrogen and at least one oxygen as ring hetero atoms, e.g. loxapine, staurosporine
A61K 31/4353 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems
A61K 39/00 - Medicinal preparations containing antigens or antibodies
Disclosed herein are bifunctional compounds comprising targeting moiety for binding protein kinase, membrane associated tyrosine/threonine 1 (PKMYT1), pharmaceutical compositions thereof and methods for the treatment of disorders or diseases associated with PKMYT1, such as cancers.
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
A fused ring compound, and a preparation method therefor and a use thereof. The fused ring compound is a Myt1 kinase inhibitor, can be used for treating tumors, and has good selectivity.
C07D 519/00 - Heterocyclic compounds containing more than one system of two or more relevant hetero rings condensed among themselves or condensed with a common carbocyclic ring system not provided for in groups or
A61K 31/444 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. amrinone
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
A61K 31/395 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins
A61K 31/4545 - Non-condensed piperidines, e.g. piperocaine containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. pipamperone, anabasine
Provided is a method and a medicament for treating endometriosis in a subject in need thereof, comprising administering to the subject an effective amount of a sphingosine-1-phosphate receptor 1 (S1PR1) antagonist.
Provided is a method and a medicament for treating endometriosis in a subject in need thereof, comprising administering to the subject an effective amount of a Hematopoietic Cell Kinase inhibitor.
A61K 45/00 - Medicinal preparations containing active ingredients not provided for in groups
A61K 31/495 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with two nitrogen atoms as the only ring hetero atoms, e.g. piperazine
A61K 31/505 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim
A61P 37/00 - Drugs for immunological or allergic disorders
A61P 43/00 - Drugs for specific purposes, not provided for in groups
Provided is a method and a medicament for treating endometriosis in a subject in need thereof, comprising administering to the subject an effective amount of an Integrin Subunit Beta 2 antagonist.
A61K 45/00 - Medicinal preparations containing active ingredients not provided for in groups
C07K 16/28 - Immunoglobulins, e.g. monoclonal or polyclonal antibodies against material from animals or humans against receptors, cell surface antigens or cell surface determinants
Described herein are ENPP1 inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with ENPP1.
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
Described herein are solid state forms of a small molecule ectonucleotide pyrophosphatase-phosphodiesterase 1 (ENPP1) inhibitor and pharmaceutical compositions comprising said solid state forms. The subject solid state forms and pharmaceutical compositions are useful for the treatment of a disease or disorder associated with ENPP1.
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
Described herein are crystalline forms of a glutaminyl-peptide cyclotransferase-like protein (QPCTL) small molecule inhibitor, Compound I, as well as pharmaceutical compositions thereof, and methods of use thereof in the treatment of diseases or conditions that would benefit from treatment with Compound I.
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
Provided herein are pharmaceutical formulations of Compound A or pharmaceutically acceptable salts thereof for inhalation. Also provided herein are methods of making and using a Compound A pharmaceutical formulation for inhalation for the treatment of a disease or a condition such as idiopathic pulmonary fibrosis.
A61K 9/72 - Medicinal preparations characterised by special physical form for smoking or inhaling
C07D 409/04 - Heterocyclic compounds containing two or more hetero rings, at least one ring having sulfur atoms as the only ring hetero atoms containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 405/04 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
A61P 11/00 - Drugs for disorders of the respiratory system
22.
SUBSTITUTED THIAZOLE COMPOUNDS AS CDK2/4/6 INHIBITORS AND METHODS OF USE THEREOF
The disclosure provides for small molecules inhibitory compounds of CDK2/4/6 and compositions comprising the same. The disclosure further provides methods for targeting CDK2/4/6 and methods of treating diseases or disorders related to CDK2/4/6, such as cancer.
C07D 417/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 277/04 - Heterocyclic compounds containing 1,3-thiazole or hydrogenated 1,3-thiazole rings not condensed with other rings having no double bonds between ring members or between ring members and non-ring members
A61K 31/381 - Heterocyclic compounds having sulfur as a ring hetero atom having five-membered rings
Described herein are methods of treating cancer using a small molecule Ectonucleotide Pyrophosphatase/Phosphodiesterase 1 (ENPP1) inhibitor and an additional agent.
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
A61K 31/444 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. amrinone
Described herein are crystalline forms of a TNIK inhibitor of Compound I or salts thereof, as well as pharmaceutical compositions thereof, and methods of use thereof in the treatment of diseases or conditions that would benefit from treatment with Compound I.
C07D 233/90 - Carbon atoms having three bonds to hetero atoms with at the most one bond to halogen, e.g. ester or nitrile radicals
C07D 405/04 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
Provided in the present invention are the synthesis of a macrocyclic compound and the medical use of the macrocyclic compound. Specifically, provided in the present invention are a compound as show in formula (II), a stereoisomer thereof or a pharmaceutically acceptable salt thereof, which can be used as a CDK7 inhibitor.
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
C07D 413/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing three or more hetero rings
A61K 31/506 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim not condensed and containing further heterocyclic rings
KRAS mutation inhibitors and pharmaceutical compositions comprising said inhibitors are useful for the treatment of a disease or disorder associated with KRAS mutation.
C07D 491/048 - Ortho-condensed systems with only one oxygen atom as ring hetero atom in the oxygen-containing ring the oxygen-containing ring being five-membered
A61K 31/55 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having seven-membered rings, e.g. azelastine, pentylenetetrazole
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
Described herein are NOD-like receptor protein 3 (NLRP3) inflammasome inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with NLRP3 inflammasome pathway.
Provided compounds of Formula (I) or pharmaceutically acceptable salts, stereoisomer thereof useful as WRN inhibitors, pharmaceutical compositions comprising the same, and use thereof in the treatment of WRN-associated diseases or conditions such as mismatch repair defective cancer.
The disclosure provides for small molecules inhibitory compounds of ubiquitin specific protease 1 (USP1) and compositions comprising the same. The disclosure further provides methods for targeting ubiquitin specific protease 1 (USP1) and methods of treating diseases or disorders related to USP1, such as cancer.
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
A61K 31/506 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim not condensed and containing further heterocyclic rings
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
A61K 31/427 - Thiazoles not condensed and containing further heterocyclic rings
A61K 31/444 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. amrinone
31.
PROLYL HYDROXYLASE DOMAIN-CONTAINING PROTEIN (PHD) INHIBITORS, COMBINATIONS AND USES THEREOF
Described herein are methods of inflammatory bowel disease using a Prolyl Hydroxylase Domain-Containing Protein (PHD) inhibitor and an additional agent.
Crystalline forms of a small molecule prolyl hydroxylase domain-containing protein (PHD) inhibitor, as well as pharmaceutical compositions thereof, and methods of use thereof in the treatment of anemia.
C07D 519/00 - Heterocyclic compounds containing more than one system of two or more relevant hetero rings condensed among themselves or condensed with a common carbocyclic ring system not provided for in groups or
C07D 401/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61P 3/10 - Drugs for disorders of the metabolism for glucose homeostasis for hyperglycaemia, e.g. antidiabetics
A61P 25/28 - Drugs for disorders of the nervous system for treating neurodegenerative disorders of the central nervous system, e.g. nootropic agents, cognition enhancers, drugs for treating Alzheimer's disease or other forms of dementia
A61K 31/166 - Amides, e.g. hydroxamic acids having aromatic rings, e.g. colchicine, atenolol, progabide having the carbon atom of a carboxamide group directly attached to the aromatic ring, e.g. procainamide, procarbazine, metoclopramide, labetalol
A61P 9/10 - Drugs for disorders of the cardiovascular system for treating ischaemic or atherosclerotic diseases, e.g. antianginal drugs, coronary vasodilators, drugs for myocardial infarction, retinopathy, cerebrovascula insufficiency, renal arteriosclerosis
33.
CRYSTALLINE LYSINE ACETYLTRANSFERASE 6A (KAT6A) INHIBITOR AND USES THEREOF
Described herein are crystalline forms of a small molecule lysine acetyltransferase 6A (KAT6A) inhibitor: Compound (1), as well as pharmaceutical compositions thereof, and methods of use thereof in the treatment of diseases or conditions that would benefit from treatment with a lysine acetyltransferase 6A (KAT6A) inhibitor.
C07D 417/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 413/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing three or more hetero rings
C07D 213/71 - Sulfur atoms to which a second hetero atom is attached
A61K 31/443 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a five-membered ring with oxygen as a ring hetero atom
A61K 31/4436 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a heterocyclic ring having sulfur as a ring hetero atom
Described herein are crystalline forms of a small molecule SARS-COV-2 inhibitor, as well as pharmaceutical compositions thereof, and methods of use thereof in the treatment of diseases or conditions that would benefit from treatment with a SARS-COV-2 inhibitor.
C07D 405/12 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings linked by a chain containing hetero atoms as chain links
C07D 239/02 - Heterocyclic compounds containing 1,3-diazine or hydrogenated 1,3-diazine rings not condensed with other rings
A61K 31/495 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with two nitrogen atoms as the only ring hetero atoms, e.g. piperazine
Described herein are crystalline forms Compound (1), of a small molecule prolyl hydroxylase domain-containing protein (PHD) inhibitor, as well as pharmaceutical compositions thereof, and methods of use thereof in the treatment of diseases or conditions that would benefit from treatment with a prolyl hydroxylase domain-containing protein (PHD) inhibitor.
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61K 31/4375 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a six-membered ring having nitrogen as a ring hetero atom, e.g. quinolizines, naphthyridines, berberine, vincamine
A61K 31/496 - Non-condensed piperazines containing further heterocyclic rings, e.g. rifampin, thiothixene or sparfloxacin
A61K 31/4353 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems
A61P 1/00 - Drugs for disorders of the alimentary tract or the digestive system
36.
CRYSTALLINE METHIONINE ADENOSYLTRANSFERASE 2a (MAT2A) INHIBITOR AND USES THEREOF
Described herein are crystalline forms of a small molecule methionine adenosyltransferase 2a (MAT2A) inhibitor, as well as pharmaceutical compositions thereof, and methods of use thereof in the treatment of diseases or conditions that would benefit from treatment with methionine adenosyltransferase 2a (MAT2A) inhibitor.
C07D 401/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 487/00 - Heterocyclic compounds containing nitrogen atoms as the only ring hetero atoms in the condensed system, not provided for by groups
A61K 31/517 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with carbocyclic ring systems, e.g. quinazoline, perimidine
A61K 31/517 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with carbocyclic ring systems, e.g. quinazoline, perimidine
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
A61K 31/4439 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a five-membered ring with nitrogen as a ring hetero atom, e.g. omeprazole
Described herein are NLRP3 inflammasome inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with NLRP3 inflammasome pathway.
C07D 417/12 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing two hetero rings linked by a chain containing hetero atoms as chain links
C07D 253/07 - 1,2,4-Triazines having three double bonds between ring members or between ring members and non-ring members with hetero atoms, or with carbon atoms having three bonds to hetero atoms with at the most one bond to halogen, e.g. ester or nitrile radicals, directly attached to ring carbon atoms
A61K 31/382 - Heterocyclic compounds having sulfur as a ring hetero atom having six-membered rings, e.g. thioxanthenes
Described herein are FGFR2 and FGFR3 inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with FGFR2 and/or FGFR3.
A61K 31/53 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with three nitrogens as the only ring hetero atoms, e.g. chlorazanil, melamine
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 401/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61K 31/4184 - 1,3-Diazoles condensed with carbocyclic rings, e.g. benzimidazoles
A61K 31/4353 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems
A61K 31/496 - Non-condensed piperazines containing further heterocyclic rings, e.g. rifampin, thiothixene or sparfloxacin
A61P 35/02 - Antineoplastic agents specific for leukemia
C07D 401/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings
C07D 403/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings
A61K 31/435 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom
A61K 31/497 - Non-condensed pyrazines containing further heterocyclic rings
Described herein are KIF18A inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with KIF18A.
C07D 401/12 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings linked by a chain containing hetero atoms as chain links
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
C07D 405/14 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing three or more hetero rings
C07D 413/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing three or more hetero rings
A61K 31/497 - Non-condensed pyrazines containing further heterocyclic rings
A61K 31/444 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. amrinone
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable and recorded computer software platforms using artificial intelligence for automated machine learning in the field of biologics design and development; computer operating programs, recorded; data processing apparatus Computer software design; software as a service (SAAS) services featuring software for using artificial intelligence for automated machine learning in the field of biologics design and development, in particular, peptides, nanobodies, and antibodies tailored for specific targets; software development in the framework of software publishing; platform as a service (PAAS) featuring computer software platforms for using artificial intelligence for automated machine learning in the field of biologics design and development, in particular, peptides, nanobodies, and antibodies tailored for specific targets; development of computer platforms; computer system design; rental of computer software using artificial intelligence for automated machine learning in the field of biologics design and development; creating and designing website based indexes of data and information for others using information technology; computer programming services; maintenance of computer software; research and development of new products for others; scientific and technological research relating to patent mapping; scientific research; installation of computer software; installation, maintenance, and updating of computer software; installation of software using artificial intelligence for automated machine learning in the field of biologics design and development, in particular, peptides, nanobodies, and antibodies tailored for specific targets; customizing computer software; custom design of computer software; developing customized software for others in the field of biologics design and development, in particular, peptides, nanobodies, and antibodies tailored for specific targets
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable and recorded computer software platforms using artificial intelligence for automated machine learning in the field of drafting academic papers and other documents; computer operating programs, recorded; data processing apparatus Computer software design; software as a service (SAAS) services featuring software for using artificial intelligence for automated machine learning in the field of drafting academic papers and other documents; software development in the framework of software publishing; platform as a service (PAAS) featuring computer software platforms for using artificial intelligence for automated machine learning in the field of drafting academic papers and other documents; development of computer platforms; computer system design; rental of computer software for using artificial intelligence for automated machine learning in the field of drafting academic papers and other documents; creating and designing website based indexes of data and information for others using information technology; computer programming services; maintenance of computer software; research and development of new products for others; scientific and technological research relating to patent mapping; scientific research; installation of computer software; installation, maintenance, and updating of computer software; installation of software using artificial intelligence for automated machine learning in the field of drafting academic papers and other documents; customizing computer software; custom design of computer software; developing customized software in the field of drafting academic papers and other documents for others
Described herein are KIF18A inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with KIF18A.
C07D 413/02 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing two hetero rings
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61K 31/438 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom the ring being spiro-condensed with carbocyclic or heterocyclic ring systems
A61K 31/517 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with carbocyclic ring systems, e.g. quinazoline, perimidine
A61K 31/5377 - 1,4-Oxazines, e.g. morpholine not condensed and containing further heterocyclic rings, e.g. timolol
Provided are compounds, methods for modulating or inhibiting PTPN1/2 and pharmaceutical compositions comprising such compounds and methods of treatment using such compounds.
C07D 417/02 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing two hetero rings
Described herein are spirocyclic HPK1inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with HPK1.
C07D 519/00 - Heterocyclic compounds containing more than one system of two or more relevant hetero rings condensed among themselves or condensed with a common carbocyclic ring system not provided for in groups or
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 403/10 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings linked by a carbon chain containing aromatic rings
C07D 405/14 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing three or more hetero rings
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
Described herein are NOD-like receptor protein 3 (NLRP3) inflammasome inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with NLRP3 inflammasome pathway.
C07D 253/07 - 1,2,4-Triazines having three double bonds between ring members or between ring members and non-ring members with hetero atoms, or with carbon atoms having three bonds to hetero atoms with at the most one bond to halogen, e.g. ester or nitrile radicals, directly attached to ring carbon atoms
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Computers; Computer software applications, downloadable, for using artificial intelligence for automated machine learning in the field of scientific research and development; Mobile phone software applications, downloadable software for using artificial intelligence for automated machine learning in the field of scientific research and development; Computer software platforms, recorded or downloadable, for using artificial intelligence for automated machine learning in the field of scientific research and development; Data processing apparatus; Data sets, recorded or downloadable, in the field of using artificial intelligence for automated machine learning in the field of scientific research and development; downloadable Chatbot software for dialogue simulation; User-programmable humanoid robots, not configured; Telepresence robots; Laboratory robots; Humanoid robots with artificial intelligence for use in scientific research Technological research relating to using artificial intelligence for automated machine learning in the field of scientific research and development; Scientific research and development; Research in the field of artificial intelligence; Research and development of new products; Scientific laboratory services; medical research services in the field of cancer; consultancy services in the field of artificial intelligence technology; Quality control for others; Chemistry services, namely, conducting chemistry research and development; medical and scientific research, namely, conducting Clinical trials for others; Biomedical research services; Medical research laboratories; Medical research laboratory services; Drug screening for scientific research and development purposes; Design and development of computer software; Computer software installation, maintenance and repair; Development of computer platforms; Research in the field of computer natural language processing; Design of computer-simulated models; Software as a service (SaaS) services featuring software for conducting scientific research and development; Platform as a service (PaaS) services featuring software for conducting scientific research and development; Electronic data storage; providing virtual computer systems through cloud computing; Computer programming services for data processing; Conversion of computer programs and data, other than physical conversion; Consultancy in the design and development of computer hardware; Computer system integration service; Providing virtual computer systems through cloud computing
53.
ECTONUCLEOTIDE PYROPHOSPHATASE-PHOSPHODIESTERASE 1 (ENPP1) INHIBITORS AND USES THEREOF
Described herein are ENPP1 inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with ENPP1.
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
Provided herein are compounds and methods for modulating or inhibiting TEAD. Further provided herein are pharmaceutical compositions comprising the TEAD inhibitors and methods of treatment using the TEAD inhibitors or the pharmaceutical compositions.
C07D 403/08 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings linked by a carbon chain containing alicyclic rings
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 209/46 - Iso-indolesHydrogenated iso-indoles with an oxygen atom in position 1
C07D 215/12 - Heterocyclic compounds containing quinoline or hydrogenated quinoline ring systems having no bond between the ring nitrogen atom and a non-ring member or having only hydrogen atoms or carbon atoms directly attached to the ring nitrogen atom with substituted hydrocarbon radicals attached to ring carbon atoms
C07D 413/08 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing two hetero rings linked by a carbon chain containing alicyclic rings
C07C 43/21 - Ethers having an ether-oxygen atom bound to a carbon atom of a six-membered aromatic ring containing rings other than six-membered aromatic rings
A61K 31/416 - 1,2-Diazoles condensed with carbocyclic ring systems, e.g. indazole
Described herein are TREX1 inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with TREX1.
C07D 413/12 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing two hetero rings linked by a chain containing hetero atoms as chain links
C07D 413/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing three or more hetero rings
C07D 417/12 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing two hetero rings linked by a chain containing hetero atoms as chain links
C07D 417/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 233/96 - Heterocyclic compounds containing 1,3-diazole or hydrogenated 1,3-diazole rings, not condensed with other rings having three double bonds between ring members or between ring members and non-ring members
A61K 31/506 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim not condensed and containing further heterocyclic rings
A61K 31/513 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim having oxo groups directly attached to the heterocyclic ring, e.g. cytosine
In one aspect, the disclosure provides methods of synthesizing TNIK and/or MAP4K4 kinases inhibitors for the treatment of disease. In one aspect, the disclosure provides intermediates used in the synthesis methods described herein.
C07D 233/90 - Carbon atoms having three bonds to hetero atoms with at the most one bond to halogen, e.g. ester or nitrile radicals
C07D 405/04 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
57.
INHIBITORS OF CYCLIN-DEPENDENT KINASE (CDK) 12 AND/OR CDK13 AND USES THEREOF
Described herein are inhibitors of cyclin-dependent kinase (CDK) 12 and/or CDK13 (and pharmaceutical compositions comprising the inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with overexpression of CDK 12 and/or CDK13.
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 471/12 - Heterocyclic compounds containing nitrogen atoms as the only ring hetero atoms in the condensed system, at least one ring being a six-membered ring with one nitrogen atom, not provided for by groups in which the condensed system contains three hetero rings
C07D 487/12 - Heterocyclic compounds containing nitrogen atoms as the only ring hetero atoms in the condensed system, not provided for by groups in which the condensed system contains three hetero rings
A61K 31/505 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable and recorded computer software; recorded or downloadable computer software platforms using artificial intelligence for automated machine learning in the field of biologics design and development; computer operating programs, recorded; data processing apparatus Technological research relating to patent mapping; scientific research and development; scientific and technical research relating to patent mapping; research in the field of artificial intelligence; research and development of new products; scientific laboratory services, namely laboratory services in biologics design and development; cancer research for medical purposes; artificial intelligence consultancy in biologics design and development, namely, chemistry services, clinical trials, biomedical research services, medical laboratory service, medical research service; design and development of computer software; design and development of computer software, namely developing customized software in the field of biologics design and development, including peptides, nanobodies, and antibodies tailored for specific targets; computer software installation, maintenance and repair and updating of computer software; installation of software using artificial intelligence for automated machine learning in the field of biologics design and development, including peptides, nanobodies, and antibodies tailored for specific targets; development of computer platforms; research in computer natural language processing; design of computer-simulated models; software as a service (SAAS) services featuring software for using artificial intelligence for automated machine learning in the field of biologics design and development, including peptides, nanobodies, and antibodies tailored for specific targets; software development in the framework of software publishing; platform as a service (PAAS) featuring computer software platforms for using artificial intelligence for automated machine learning in the field of biologics design and development, including peptides, nanobodies, and antibodies tailored for specific targets; development of computer platforms; computer system design; rental of computer software; creating and designing website based indexes of data and information for others using information technology; computer programming services; maintenance of computer software; installation of computer software; installation, maintenance, and updating of computer software
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable and recorded computer software; recorded or downloadable computer software platforms using artificial intelligence for automated machine learning in the field of biologics design and development; computer operating programs, recorded; data processing apparatus Technological research relating to patent mapping; scientific research and development; scientific and technical research relating to patent mapping; research in the field of artificial intelligence; research and development of new products; scientific laboratory services, namely laboratory services in biologics design and development; cancer research for medical purposes; artificial intelligence consultancy in biologics design and development, namely, chemistry services, clinical trials, biomedical research services, medical laboratory service, medical research service; design and development of computer software; design and development of computer software, namely developing customized software in the field of biologics design and development, including peptides, nanobodies, and antibodies tailored for specific targets; computer software installation, maintenance and repair and updating of computer software; installation of software using artificial intelligence for automated machine learning in the field of biologics design and development, including peptides, nanobodies, and antibodies tailored for specific targets; development of computer platforms; research in computer natural language processing; design of computer-simulated models; software as a service (SAAS) services featuring software for using artificial intelligence for automated machine learning in the field of biologics design and development, including peptides, nanobodies, and antibodies tailored for specific targets; software development in the framework of software publishing; platform as a service (PAAS) featuring computer software platforms for using artificial intelligence for automated machine learning in the field of biologics design and development, including peptides, nanobodies, and antibodies tailored for specific targets; development of computer platforms; computer system design; rental of computer software; creating and designing website based indexes of data and information for others using information technology; computer programming services; maintenance of computer software; installation of computer software; installation, maintenance, and updating of computer software
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable computer software applications for estimating the relative binding free energy to prioritize molecules with efficient physics-based methods; downloadable and recorded computer software platforms using artificial intelligence for automated machine learning in the field of drug design and development; recorded computer software platform for operating programs; data processing apparatus being data processors Technological research in the field of drug design and development and patent mapping; scientific research and development; scientific research and development relating to patent mapping; scientific research in the field of artificial intelligence for drug research and development; research and development of new products; research and development of new products for others; scientific laboratory services, namely laboratory services in drug design and development; cancer research for medical purposes; artificial intelligence consultancy in drug design and development, namely, chemistry services, clinical trials, biomedical research services, medical laboratory services, medical research services; drug research and development; design and development of computer software; custom design of computer software in the field of drug design and development; design and development of computer software for estimating the relative binding free energy to prioritize molecules with efficient physics-based methods; computer software installation, maintenance and repair; installation of computer software using artificial intelligence for automated machine learning in the field of drug design and development; development of computer platforms; research in computer natural language processing; design of computer-simulated models; software as a service (SAAS) services featuring software for using artificial intelligence for automated machine learning in the field of drug design and development; software development in the framework of software publishing; platform as a service (PAAS) featuring computer software platforms for using artificial intelligence for automated machine learning in the field of drug design and development; design and development of computer platforms; computer system design; computer programming services, namely natural language processing; computer programming services, namely creating and designing website-based indexes of information in the field of drug design and development for others using information technology
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
Provided are FGFR2 and FGFR3 inhibitors of Formula (I) and pharmaceutical compositions comprising said inhibitors. The compounds and compositions are useful for the treatment of a disease or disorder associated with FGFR2 and/or FGFR3.
A61K 31/53 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with three nitrogens as the only ring hetero atoms, e.g. chlorazanil, melamine
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 401/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61K 31/4184 - 1,3-Diazoles condensed with carbocyclic rings, e.g. benzimidazoles
A61K 31/4353 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems
A61K 31/496 - Non-condensed piperazines containing further heterocyclic rings, e.g. rifampin, thiothixene or sparfloxacin
A61P 35/02 - Antineoplastic agents specific for leukemia
Described herein are HPK1inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with HPK1.
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 519/00 - Heterocyclic compounds containing more than one system of two or more relevant hetero rings condensed among themselves or condensed with a common carbocyclic ring system not provided for in groups or
C07D 217/12 - Heterocyclic compounds containing isoquinoline or hydrogenated isoquinoline ring systems with radicals, substituted by hetero atoms, attached to carbon atoms of the nitrogen-containing ring
C07D 237/26 - Heterocyclic compounds containing 1,2-diazine or hydrogenated 1,2-diazine rings condensed with carbocyclic rings or ring systems
A61K 31/502 - PyridazinesHydrogenated pyridazines ortho- or peri-condensed with carbocyclic ring systems, e.g. cinnoline, phthalazine
A61K 31/517 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with carbocyclic ring systems, e.g. quinazoline, perimidine
Providing compounds of Formula (A) or pharmaceutically acceptable salts, solvate, stereoisomer, or isotopic variant thereof useful as PKMYT1 inhibitors, pharmaceutical compositions comprising the same, and use thereof in the manufacture of medicaments for treating PKMYT1-associated diseases or conditions such as advanced solid tumor, and etc.
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
Described herein are PKMYT1 (Myt1) inhibitors and pharmaceutical compositions comprising said inhibitors. The compounds and compositions are useful for the treatment of a disease or disorder associated with PKMYT1.
C07D 405/14 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing three or more hetero rings
C07D 405/04 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 405/06 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings linked by a carbon chain containing only aliphatic carbon atoms
C07D 405/08 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings linked by a carbon chain containing alicyclic rings
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 231/14 - Heterocyclic compounds containing 1,2-diazole or hydrogenated 1,2-diazole rings not condensed with other rings having two or three double bonds between ring members or between ring members and non-ring members with hetero atoms or with carbon atoms having three bonds to hetero atoms with at the most one bond to halogen, e.g. ester or nitrile radicals, directly attached to ring carbon atoms
C07D 401/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 401/06 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings linked by a carbon chain containing only aliphatic carbon atoms
C07D 413/06 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing two hetero rings linked by a carbon chain containing only aliphatic carbon atoms
A61K 31/4155 - 1,2-Diazoles not condensed and containing further heterocyclic rings
Described herein are DGKalpha inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with DGKalpha.
C07D 413/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing three or more hetero rings
A61K 31/435 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom
A61K 31/495 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with two nitrogen atoms as the only ring hetero atoms, e.g. piperazine
Provided are DGKalpha inhibitors and pharmaceutical compositions comprising said inhibitors. The compounds and compositions are useful for the treatment of a disease or disorder associated with DGKalpha.
C07D 419/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen, oxygen, and sulfur atoms as the only ring hetero atoms containing three or more hetero rings
C07D 247/00 - Heterocyclic compounds containing rings having two nitrogen atoms as the only ring hetero atoms, according to more than one of groups
C07D 401/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
A61K 31/395 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins
A61K 31/444 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. amrinone
Described herein are DGKalpha inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with DGKalpha.
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
A61K 31/4375 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a six-membered ring having nitrogen as a ring hetero atom, e.g. quinolizines, naphthyridines, berberine, vincamine
In some aspects, the present disclosure describes a method of sampling a ligand. In some embodiments, the method comprises receiving a target descriptor. In some embodiments, the method comprises generating, in an engineered chemical space, a latent descriptor, based at least in part on the target descriptor. In some embodiments, the method comprises generating a ligand descriptor, based at least in part on the latent descriptor.
Described herein are DGKalpha inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with DGKalpha.
C07D 498/00 - Heterocyclic compounds containing in the condensed system at least one hetero ring having nitrogen and oxygen atoms as the only ring hetero atoms
A61K 31/4353 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems
A61K 31/438 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom the ring being spiro-condensed with carbocyclic or heterocyclic ring systems
A61K 31/498 - Pyrazines or piperazines ortho- or peri-condensed with carbocyclic ring systems, e.g. quinoxaline, phenazine
A61K 31/4985 - Pyrazines or piperazines ortho- or peri-condensed with heterocyclic ring systems
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
A61K 31/553 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having seven-membered rings, e.g. azelastine, pentylenetetrazole having at least one nitrogen and at least one oxygen as ring hetero atoms, e.g. loxapine, staurosporine
A61P 31/00 - Antiinfectives, i.e. antibiotics, antiseptics, chemotherapeutics
Described herein are PKMYT1 (Myt1) inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with PKMYT1.
C07D 519/04 - Dimeric indole alkaloids, e.g. vincaleucoblastine
A61K 31/395 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
A61K 31/444 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. amrinone
A61K 31/4545 - Non-condensed piperidines, e.g. piperocaine containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. pipamperone, anabasine
A61K 31/501 - PyridazinesHydrogenated pyridazines not condensed and containing further heterocyclic rings
Described herein are PKMYT1 (Myt1) inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with PKMYT1.
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable and recorded computer software platforms using artificial intelligence for automated machine learning in the field of drug design and development; Data processing apparatus Scientific and technological research relating to patent mapping; Scientific research; Research and development of new products for others; Design and development of computer software; Design and development of computer software, namely, website based indexes of data and information for others using information technology, customizing computer software, custom design of computer software, developing customized software in the field of drug design and development; Installation, maintenance and updating of computer software; Development of computer platforms; Software as a service (SaaS) services featuring software for using artificial intelligence for automated machine learning in the field of drug design and development; Platform as a service (PaaS) featuring computer software platforms for using artificial intelligence for automated machine learning in the field of drug design and development; Computer programming services for data processing;
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable and recorded computer software platforms using artificial intelligence for automated machine learning in the field of drug design and development; Data processing apparatus Scientific and technological research relating to patent mapping; Scientific research; Research and development of new products for others; Design and development of computer software; Design and development of computer software, namely, website based indexes of data and information for others using information technology, customizing computer software, custom design of computer software, developing customized software in the field of drug design and development; Installation, maintenance and updating of computer software; Development of computer platforms; Software as a service (SaaS) services featuring software for using artificial intelligence for automated machine learning in the field of drug design and development; Platform as a service (PaaS) featuring computer software platforms for using artificial intelligence for automated machine learning in the field of drug design and development; Computer programming services for data processing
76.
MEMBRANE-ASSOCIATED TYROSINE-AND THREONINE-SPECIFIC CDC2-INHIBITORY KINASE (PKMYT1) INHIBITORS AND USES THEREOF
Described herein are PKMYT1 (Myt1) inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with PKMYT1.
C07D 519/00 - Heterocyclic compounds containing more than one system of two or more relevant hetero rings condensed among themselves or condensed with a common carbocyclic ring system not provided for in groups or
A method of generating molecular structures includes: providing an ABGM; inputting into the ABGM scored molecules having an objective function value; selecting scored molecules with large objective function values; processing the selected scored molecules through an encoder to obtain latent points; selecting a latent point; sampling neighbor latent points that are within a distance from the selected latent point; processing the sampled neighbor latent points with a decoder to generate generated molecules; and provide a report having at least one generated molecule. The scored molecules can have at least one desired property. The method can include: comparing the generated molecules with selected scored molecules; selecting molecules from the generated molecules that are closest to the selected scored molecules; and providing the selected molecules as candidates for having the at least one property.
Described herein are ENPP1 inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with ENPP1.
A61K 31/437 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom ortho- or peri-condensed with heterocyclic ring systems the heterocyclic ring system containing a five-membered ring having nitrogen as a ring hetero atom, e.g. indolizine, beta-carboline
The present disclosure relates to compounds of Formula (I) or pharmaceutically acceptable salts, solvate, stereoisomer, or isotopic variant thereof useful as CDK20 inhibitors, pharmaceutical compositions comprising the same, and use thereof in the treatment of CDK20-associated diseases or conditions such as hepatocellular carcinoma (HCC), colorectal cancer, glioblastoma, lung cancer, medulloblastoma, ovarian carcinoma, prostate cancer, renal cell carcinoma, etc.
C07D 401/12 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings linked by a chain containing hetero atoms as chain links
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
C07D 417/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 401/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
A61K 31/517 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with carbocyclic ring systems, e.g. quinazoline, perimidine
C07D 403/10 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings linked by a carbon chain containing aromatic rings
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
80.
METHOD AND MEDICAMENT FOR TREATING AMYOTROPHIC LATERAL SCLEROSIS
Provided is a method and a medicament for treating amyotrophic lateral sclerosis (ALS) in a subject in need thereof, comprising administering to the subject an effective amount of one or more active agents selected from the group consisting of a retinoic acid receptor alpha (RARα) agonist, a voltage-gated potassium channel (KCNB2) inhibitor, an adrenergic receptor α 2B (ADRA2B) antagonist, a DNA methyltransferase 3 alpha (DNMT3A) antagonist, an insulin like growth factor 1 receptor (IGF1R) inhibitor, a mitogen-activated protein kinase 1 (MAPK1) inhibitor, a nitric oxide synthase 1 (NOS1) inhibitor, a glucocorticoid receptors (NR3C1) antagonist, and a peptidylprolyl Isomerase A (PPIA) antagonist.
A pyrimidine heterocyclic compound, a preparation method therefor and a use thereof in medicine. Specifically, a pyrimidine heterocyclic compound having a structure as shown in formula (A) or a pharmaceutically acceptable salt thereof, the definition of each group being as defined in the description; a pharmaceutical composition comprising the compound and a use of the compound in the treatment of cell proliferative diseases (such as cancer), etc.
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
C07D 413/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing three or more hetero rings
A61K 31/506 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim not condensed and containing further heterocyclic rings
Described herein are KAT6A inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with KAT6A.
C07D 413/06 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing two hetero rings linked by a carbon chain containing only aliphatic carbon atoms
C07D 413/12 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing two hetero rings linked by a chain containing hetero atoms as chain links
A61K 31/41 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having five-membered rings with two or more ring hetero atoms, at least one of which is nitrogen, e.g. tetrazole
A61K 31/40 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having five-membered rings with one nitrogen as the only ring hetero atom, e.g. sulpiride, succinimide, tolmetin, buflomedil
83.
SMALL MOLECULE INHIBITORS OF UBIQUITIN SPECIFIC PROTEASE 1 (USP1) AND USES THEREOF
Provided herein are small molecules inhibitory compounds of ubiquitin specific protease 1 (USP1) and compositions comprising the same. Further provided herein are methods for targeting ubiquitin specific protease 1 (USP1) and methods of treating diseases or disorders related to USP1, such as cancer.
Provided are small molecules inhibitory compounds of ubiquitin specific protease 1 (USP1) and compositions comprising the same. Provided are methods for targeting ubiquitin specific protease 1 (USP1) and methods of treating diseases or disorders related to USP1, such as cancer.
A61K 31/505 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim
A61K 31/55 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having seven-membered rings, e.g. azelastine, pentylenetetrazole
Provided are small molecules inhibitory compounds of ubiquitin specific protease 1 (USP1) and compositions comprising the same. Further provided are methods for targeting ubiquitin specific protease 1 (USP1) and methods of treating diseases or disorders related to USP1, such as cancers.
C07D 417/14 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 291/08 - Heterocyclic compounds containing rings having nitrogen, oxygen and sulfur atoms as the only ring hetero atoms condensed with carbocyclic rings or ring systems
C07D 273/00 - Heterocyclic compounds containing rings having nitrogen and oxygen atoms as the only ring hetero atoms, not provided for by groups
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
C07D 239/02 - Heterocyclic compounds containing 1,3-diazine or hydrogenated 1,3-diazine rings not condensed with other rings
C07D 401/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings
C07D 403/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings
A61K 31/435 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom
A61K 31/495 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with two nitrogen atoms as the only ring hetero atoms, e.g. piperazine
The disclosure provides for compounds and methods for modulating or inhibiting CDK8/19. In one aspect, described herein are compounds of Formula (A'), (A), (A-I), (A-II), (II), (II-I), (II-II), (III), (B), (IV), (V), (VI), and (VII), and salts and solvates thereof. In one aspect, described herein are pharmaceutical compositions comprising a compound described herein, or a salt or solvate thereof. In one aspect, described herein are methods of treating a disease or condition comprising administering a described compound, or a salt or solvate thereof.
C07D 249/00 - Heterocyclic compounds containing five-membered rings having three nitrogen atoms as the only ring hetero atoms
C07D 403/00 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group
C07D 413/00 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms
C07D 417/00 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group
A61K 31/395 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins
C07D 401/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings
C07D 403/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings
A61K 31/435 - Heterocyclic compounds having nitrogen as a ring hetero atom, e.g. guanethidine or rifamycins having six-membered rings with one nitrogen as the only ring hetero atom
A61K 31/497 - Non-condensed pyrazines containing further heterocyclic rings
Described herein are PHD inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of anemia.
A61K 45/06 - Mixtures of active ingredients without chemical characterisation, e.g. antiphlogistics and cardiaca
A61K 31/4439 - Non-condensed pyridinesHydrogenated derivatives thereof containing further heterocyclic ring systems containing a five-membered ring with nitrogen as a ring hetero atom, e.g. omeprazole
Described herein are PHD inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with PHD.
C07D 401/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61K 31/166 - Amides, e.g. hydroxamic acids having aromatic rings, e.g. colchicine, atenolol, progabide having the carbon atom of a carboxamide group directly attached to the aromatic ring, e.g. procainamide, procarbazine, metoclopramide, labetalol
A61P 9/10 - Drugs for disorders of the cardiovascular system for treating ischaemic or atherosclerotic diseases, e.g. antianginal drugs, coronary vasodilators, drugs for myocardial infarction, retinopathy, cerebrovascula insufficiency, renal arteriosclerosis
A61P 3/10 - Drugs for disorders of the metabolism for glucose homeostasis for hyperglycaemia, e.g. antidiabetics
A61P 25/28 - Drugs for disorders of the nervous system for treating neurodegenerative disorders of the central nervous system, e.g. nootropic agents, cognition enhancers, drugs for treating Alzheimer's disease or other forms of dementia
Described herein are PHD inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of inflammatory bowel disease.
C07D 401/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A61K 31/166 - Amides, e.g. hydroxamic acids having aromatic rings, e.g. colchicine, atenolol, progabide having the carbon atom of a carboxamide group directly attached to the aromatic ring, e.g. procainamide, procarbazine, metoclopramide, labetalol
A61P 9/10 - Drugs for disorders of the cardiovascular system for treating ischaemic or atherosclerotic diseases, e.g. antianginal drugs, coronary vasodilators, drugs for myocardial infarction, retinopathy, cerebrovascula insufficiency, renal arteriosclerosis
A61P 3/10 - Drugs for disorders of the metabolism for glucose homeostasis for hyperglycaemia, e.g. antidiabetics
A61P 25/28 - Drugs for disorders of the nervous system for treating neurodegenerative disorders of the central nervous system, e.g. nootropic agents, cognition enhancers, drugs for treating Alzheimer's disease or other forms of dementia
Described herein are MAT2A inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of a disease or disorder associated with MAT2A.
C07D 403/02 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings
C07D 403/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing three or more hetero rings
C07D 519/00 - Heterocyclic compounds containing more than one system of two or more relevant hetero rings condensed among themselves or condensed with a common carbocyclic ring system not provided for in groups or
A61K 31/519 - PyrimidinesHydrogenated pyrimidines, e.g. trimethoprim ortho- or peri-condensed with heterocyclic rings
Provided herein are compounds and methods for modulating or inhibiting glutaminyl-peptide cyclotransferase-like protein (QPCTL). In one aspect, described herein are compounds of Formulas (I), (Ia), (Ib), (Iaa), (Iab), (Iba), (Ibb), (II), (IIa), (IIb), (IIaa) (IIab), (IIba), and (IIbb), stereoisomer thereof, or salts or solvates thereof. Further provided herein are methods of treating a disease or a condition comprising administering a compound of Formula (I), (Ia), (Ib), (Iaa), (Iab), (Iba), (Ibb), (II), (IIa), (IIb), (IIaa) (IIab), (IIba), or (IIbb), a stereoisomer thereof, or a salt or solvate thereof.
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
A61K 31/4184 - 1,3-Diazoles condensed with carbocyclic rings, e.g. benzimidazoles
A61P 25/28 - Drugs for disorders of the nervous system for treating neurodegenerative disorders of the central nervous system, e.g. nootropic agents, cognition enhancers, drugs for treating Alzheimer's disease or other forms of dementia
94.
ADVERSARIAL FRAMEWORK FOR MOLECULAR CONFORMATION SPACE MODELING IN INTERNAL COORDINATES
A computer-implemented method for a generative adversarial approach for conformational space modeling of molecules is provided. The method can include obtaining molecule graph data for a molecule and inputting the molecule graph data into a machine learning platform. The machine learning platform can include architecture of a molecular graph generator, conformation discriminator, stochastic encoder, and latent variables discriminator. The method can include generating a plurality of conformations for the molecule with the machine learning platform. The plurality of conformations are specific to the molecule. Each conformation can have internal coordinates defining positions of atoms of the molecule. At least one conformation for the molecule can be selected based on at least one parameter related to molecular conformations. A report can be prepared that includes the selected at least one conformation for the molecule.
Provided are TNIK and/or MAP4K4 kinases inhibitors for the treatment of disease. In one aspect, disclosed herein are kinase inhibitors having a structure of Formulas (A), (A*), (I), (II), (AA), (B), (C), (D), (B*), (C*) and (D*). Further described herein are pharmaceutical composition comprising these compounds and methods of using these compounds. In one aspect, disclosed herein are methods of treating a disease or condition by administering the kinases inhibitors described herein.
C07D 405/04 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 405/14 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing three or more hetero rings
C07D 409/04 - Heterocyclic compounds containing two or more hetero rings, at least one ring having sulfur atoms as the only ring hetero atoms containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 417/04 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 413/04 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
Provided are TNIK and/or MAP4K4 kinases inhibitors for the treatment of disease. In one aspect, disclosed herein are kinase inhibitors having a structure of Formula (A), (A*), (I), (IIA), or (IIB). Further described herein are pharmaceutical composition comprising these compounds and methods of using these compounds. In one aspect, disclosed herein are methods of treating a disease or condition by administering the kinases inhibitors described herein.
C07D 405/04 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 405/14 - Heterocyclic compounds containing both one or more hetero rings having oxygen atoms as the only ring hetero atoms, and one or more rings having nitrogen as the only ring hetero atom containing three or more hetero rings
C07D 409/04 - Heterocyclic compounds containing two or more hetero rings, at least one ring having sulfur atoms as the only ring hetero atoms containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 403/04 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 417/04 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and sulfur atoms as the only ring hetero atoms, not provided for by group containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 413/04 - Heterocyclic compounds containing two or more hetero rings, at least one ring having nitrogen and oxygen atoms as the only ring hetero atoms containing two hetero rings directly linked by a ring-member-to-ring- member bond
C07D 401/14 - Heterocyclic compounds containing two or more hetero rings, having nitrogen atoms as the only ring hetero atoms, at least one ring being a six-membered ring with only one nitrogen atom containing three or more hetero rings
A synthesis protocol for a reaction pathway of a target molecule can be determined by: providing target compound data; performing a chemical synthesis search for at least one reaction pathway for the target compound; processing the target compound data through a single-step reaction enumeration algorithm to obtain at least one reaction step of the least one reaction pathway; processing at least one reaction step with the at least one reaction pathway scoring mechanism model to obtain a reaction step score; constructing reaction pathways based on at least one reaction step and at least one reaction step score; providing a selectivity filter having a selectivity criteria; filtering the reaction pathways so that reactions violating the selectivity criteria is filtered out; ranking the reaction pathways; and providing the reaction pathway ranking.
A method of creating a biological aging clock for a subject can include: (a) receiving a biological data signature derived from a tissue or organ of the subject; (b) creating input vectors based on the biological data signature; (c) inputting the input vectors into a machine learning platform; (d) generating a predicted biological aging clock of the tissue or organ based on the input vectors by the machine learning platform, wherein the biological aging clock is specific to the tissue or organ; and (e) preparing a report that includes the biological aging clock that identifies a predicted biological age of the tissue or organ. The biological data signature can be based on biological pathway activation signatures for DNA methylomics.
A method for inhibiting TLR9 includes contacting the TLR9 with compound of general formula (I): wherein the meanings of the variables are explained in the specification, or a stereoisomeric form or a mixture of stereoisomeric forms, or pharmaceutically acceptable salts thereof. A pharmaceutical composition can include compounds of the invention, which can be used in a method for inhibiting TLR9 activity in vitro or in vivo. The method can be performed by administering the compound to a subject to inhibit TLR9 activity, which can be used to treat a disease or disorder associated with TLR9.
A61K 31/4523 - Non-condensed piperidines, e.g. piperocaine containing further heterocyclic ring systems
A61K 31/4545 - Non-condensed piperidines, e.g. piperocaine containing further heterocyclic ring systems containing a six-membered ring with nitrogen as a ring hetero atom, e.g. pipamperone, anabasine
A61P 29/00 - Non-central analgesic, antipyretic or antiinflammatory agents, e.g. antirheumatic agentsNon-steroidal antiinflammatory drugs [NSAID]
100.
GRAPH NORMALIZING FLOW FOR HIERARCHICAL MOLECULAR GENERATION
A computing method for normalizing molecule graph data for hierarchical molecular generation can include: providing molecule graph data of a molecule having a node; recursively splitting the node into two nodes; iteratively recursively spilling other nodes into two nodes; generating generated molecular graph data of a generated molecule from node splitting; and providing a report with the generated molecular graph. A computing method can include: providing molecule graph data into a latent code generator having multiple levels with a forward and inverse; and generating latent codes by processing molecule graph data through multiple levels of operations, wherein each level of operations has a sequence of sublevels of operations in forward path and inverse path, wherein the sublevels of operations include node merging operation and node splitting operation; generating at least one molecular structure from latent codes; and outputting generate molecule graph data having the at least one molecular structure.
