Details of the Drug

General Information of Drug (ID: DMOGKSW)

• Drug Name: PMID25656651-Compound-36c
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 361.3
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C18H14F3N3O2
  IUPAC Name: 3-imidazol-1-yl-4-methyl-N-[4-(trifluoromethoxy)phenyl]benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)OC(F)(F)F)N3C=CN=C3
  InChI: InChI=1S/C18H14F3N3O2/c1-12-2-3-13(10-16(12)24-9-8-22-11-24)17(25)23-14-4-6-15(7-5-14)26-18(19,20)21/h2-11H,1H3,(H,23,25)
  InChIKey: VTOBGTLKLODAIL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 72203014
  TTD ID: D0BK6R

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.