Details of the Drug

General Information of Drug (ID: DMAYSNQ)

• Drug Name: PMID25656651-Compound-25
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 555.6
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C30H24F3N7O
  IUPAC Name: N-[3-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C4CC4)NC5=NC=CC(=N5)C6=CN=CC=C6
  InChI: InChI=1S/C30H24F3N7O/c1-18-4-5-20(11-26(18)39-29-35-10-8-25(38-29)21-3-2-9-34-15-21)28(41)37-23-12-22(30(31,32)33)13-24(14-23)40-16-27(36-17-40)19-6-7-19/h2-5,8-17,19H,6-7H2,1H3,(H,37,41)(H,35,38,39)
  InChIKey: GKVZSPCAKFODTN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46861598
  TTD ID: D0BJ6M

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]

References

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