Details of the Drug

General Information of Drug (ID: DMN7QB8)

Drug Name
PMID24915291C31
Synonyms GTPL8148; BDBM50020471
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) 560.5
Topological Polar Surface Area (xlogp) 4.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C29H23F3N6O3
IUPAC Name
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C(=O)NC3=CN=C(N=C3)NC4=CC(=CC=C4)NC(=O)C=C
InChI
InChI=1S/C29H23F3N6O3/c1-3-25(39)35-20-8-5-9-21(13-20)38-28-33-15-23(16-34-28)37-27(41)24-14-22(11-10-17(24)2)36-26(40)18-6-4-7-19(12-18)29(30,31)32/h3-16H,1H2,2H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
InChIKey
BTWVWABAWDKQNJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71519693
CAS Number
1431727-00-2
TTD ID
D01RHR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
B lymphocyte kinase (BLK) TTNDSC3 BLK_HUMAN Inhibitor [1]
Tyrosine-protein kinase BMX (BMX) TTN2I9E BMX_HUMAN Inhibitor [1]
Tyrosine-protein kinase BTK (ATK) TTGM6VW BTK_HUMAN Inhibitor [1]
Tyrosine-protein kinase Tec (PSCTK4) TT1ZV49 TEC_HUMAN Inhibitor [1]
Tyrosine-protein kinase TXK (TXK) TT8M1DP TXK_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
Tyrosine-protein kinase BTK (ATK) DTT BTK 3.54E-01 0.24 0.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of a series of 2,5-diaminopyrimidine covalent irreversible inhibitors of Bruton's tyrosine kinase with in vivo antitumor activity. J Med Chem. 2014 Jun 26;57(12):5112-28.
2 Inhibitors of JAK-family kinases: an update on the patent literature 2013-2015, part 1.Expert Opin Ther Pat. 2017 Feb;27(2):127-143.
3 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: 1948).
4 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
5 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7 Clinical pipeline report, company report or official report of InnoCare Pharma.
8 Targeting BTK in CLL: Beyond Ibrutinib. Curr Hematol Malig Rep. 2019 Jun;14(3):197-205.
9 Inhibition of Btk with CC-292 provides early pharmacodynamic assessment of activity in mice and humans. J Pharmacol Exp Ther. 2013 Aug;346(2):219-28.
10 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
11 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
12 N-4-Pyrimidinyl-1H-indazol-4-amine inhibitors of Lck: indazoles as phenol isosteres with improved pharmacokinetics. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4363-8.
13 Discovery of novel 2-(aminoheteroaryl)-thiazole-5-carboxamides as potent and orally active Src-family kinase p56(Lck) inhibitors. Bioorg Med Chem Lett. 2004 Dec 20;14(24):6061-6.