General Information of Drug (ID: DMI1Z7D)

Drug Name
PMID25656651-Compound-19b
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 477.6
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H19N5O3S2
IUPAC Name
5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]thiophene-2-carboxamide
Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(S2)/C=C/C(=O)NO)NC3=NC(=CS3)C4=CN=CC=C4
InChI
InChI=1S/C23H19N5O3S2/c1-14-4-5-16(25-22(30)20-8-6-17(33-20)7-9-21(29)28-31)11-18(14)26-23-27-19(13-32-23)15-3-2-10-24-12-15/h2-13,31H,1H3,(H,25,30)(H,26,27)(H,28,29)/b9-7+
InChIKey
DFZFLIGZEDFNOL-VQHVLOKHSA-N
Cross-matching ID
PubChem CID
42626200
TTD ID
D0E6EP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fusion protein Bcr-Abl (Bcr-Abl) TTS7G69 BCR_HUMAN-ABL1_HUMAN Inhibitor [1]
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I) TTIV39N BCR_HUMAN-ABL1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.