Details of the Drug

General Information of Drug (ID: DMSNUVZ)

• Drug Name: PMID25656651-Compound-19a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 471.5
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C25H21N5O3S
  IUPAC Name: 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)/C=C/C(=O)NO)NC3=NC(=CS3)C4=CN=CC=C4
  InChI: InChI=1S/C25H21N5O3S/c1-16-4-10-20(27-24(32)18-8-5-17(6-9-18)7-11-23(31)30-33)13-21(16)28-25-29-22(15-34-25)19-3-2-12-26-14-19/h2-15,33H,1H3,(H,27,32)(H,28,29)(H,30,31)/b11-7+
  InChIKey: OINCRSHJNMRVSX-YRNVUSSQSA-N
• Cross-matching ID:
  PubChem CID: 42613483
  ChEBI ID: CHEMBL1080580
  TTD ID: D0JY1I
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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]

References

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