Details of the Drug

General Information of Drug (ID: DMCOHKU)

Drug Name
PMID21967808CR-16
Synonyms GTPL8213; BDBM50361564
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 595.1
Topological Polar Surface Area (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H32ClFN8O3
IUPAC Name
N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide
Canonical SMILES
CC1(C[C@H](C(=O)NC2=C1C=CC(=C2)NC3=NC=C(C(=N3)NC4=C(C=CC=C4F)C(=O)NC)Cl)NC(=O)N5CCCC5)C
InChI
InChI=1S/C29H32ClFN8O3/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38)/t22-/m1/s1
InChIKey
HGSNUBHWAMMKIR-JOCHJYFZSA-N
Cross-matching ID
PubChem CID
56597775
TTD ID
D00EMH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
IL-1 receptor-associated kinase 3 (IRAK3) TTBPJOK IRAK3_HUMAN Inhibitor [1]
Proto-oncogene c-Met (MET) TTNDSF4 MET_HUMAN Inhibitor [1]
Serine/threonine-protein kinase ULK1 (ULK1) TT4D7MJ ULK1_HUMAN Inhibitor [1]
Sugen kinase 110 (SBK3) TTYNM3X SBK3_HUMAN Inhibitor [1]
Tie-1 tyrosine kinase receptor (TIE1) TTT4236 TIE1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Met (MET) DTT MET 1.08E-03 -0.24 -0.4
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Improvement in oral bioavailability of 2,4-diaminopyrimidine c-Met inhibitors by incorporation of a 3-amidobenzazepin-2-one group. Bioorg Med Chem. 2011 Nov 1;19(21):6274-84.
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
3 Clinical pipeline report, company report or official report of Exelixis (2011).
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
5 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2021
6 Antitumor Activity of Amivantamab (JNJ-61186372), an EGFR-MET Bispecific Antibody, in Diverse Models of EGFR Exon 20 Insertion-Driven NSCLC. Cancer Discov. 2020 Aug;10(8):1194-1209.
7 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1815).
8 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
9 Beperminogene perplasmid for the treatment of critical limb ischemia. Expert Rev Cardiovasc Ther. 2014 Oct;12(10):1145-56.
10 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7948).