Details of the Drug

General Information of Drug (ID: DMBXT9J)

Drug Name
PMID24915291C38
Synonyms GTPL8145; PLS-123; BDBM50020476; 1431727-04-6
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) 617.6
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C31H26F3N7O4
IUPAC Name
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]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)CNC(=O)C=C
InChI
InChI=1S/C31H26F3N7O4/c1-3-26(42)35-17-27(43)38-21-8-5-9-22(13-21)41-30-36-15-24(16-37-30)40-29(45)25-14-23(11-10-18(25)2)39-28(44)19-6-4-7-20(12-19)31(32,33)34/h3-16H,1,17H2,2H3,(H,35,42)(H,38,43)(H,39,44)(H,40,45)(H,36,37,41)
InChIKey
SMOPKEHQPPXRSH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71556703
TTD ID
D06BJG

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]
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Inhibitor [1]
ERBB2 messenger RNA (HER2 mRNA) TTR5TV4 ERBB2_HUMAN Inhibitor [1]
Erbb4 tyrosine kinase receptor (Erbb-4) TT0JESD ERBB4_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
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
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.