Details of the Drug

General Information of Drug (ID: DM0C9YL)

• Drug Name: PMID25656651-Compound-15a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 580.6
  Logarithm of the Partition Coefficient (xlogp); 6.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C32H23F3N6O2
  IUPAC Name: N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[2-(pyridin-2-ylamino)pyridin-4-yl]oxynaphthalene-1-carboxamide
  Canonical SMILES: CC1=CN(C=N1)C2=CC(=CC(=C2)NC(=O)C3=CC=CC4=C3C=CC(=C4)OC5=CC(=NC=C5)NC6=CC=CC=N6)C(F)(F)F
  InChI: InChI=1S/C32H23F3N6O2/c1-20-18-41(19-38-20)24-15-22(32(33,34)35)14-23(16-24)39-31(42)28-6-4-5-21-13-25(8-9-27(21)28)43-26-10-12-37-30(17-26)40-29-7-2-3-11-36-29/h2-19H,1H3,(H,39,42)(H,36,37,40)
  InChIKey: YLFSQHDNZXYOOB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25156740
  TTD ID: D04UXO

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.