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
  TTD ID: D0JY1I

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.