Details of the Drug

General Information of Drug (ID: DMJ4DRI)

• Drug Name: PMID25656651-Compound-15b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 571.5
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C31H24F3N5O3
  IUPAC Name: 6-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-N-[3-(2-methyl-1H-imidazol-5-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
  Canonical SMILES: CC1=NC=C(N1)C2=CC(=CC(=C2)NC(=O)C3=CC=CC4=C3C=CC(=C4)OC5=CC(=NC=C5)NC(=O)C6CC6)C(F)(F)F
  InChI: InChI=1S/C31H24F3N5O3/c1-17-36-16-27(37-17)20-11-21(31(32,33)34)14-22(12-20)38-30(41)26-4-2-3-19-13-23(7-8-25(19)26)42-24-9-10-35-28(15-24)39-29(40)18-5-6-18/h2-4,7-16,18H,5-6H2,1H3,(H,36,37)(H,38,41)(H,35,39,40)
  InChIKey: LFBDVPDAUGENGX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 59314436
  TTD ID: D0PF2F

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.