Details of the Drug

General Information of Drug (ID: DMHYDM7)

• Drug Name: PMID25656651-Compound-36b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 373.3
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C19H14F3N3O2
  IUPAC Name: 4-methyl-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)OC(F)(F)F)C3=CN=CN=C3
  InChI: InChI=1S/C19H14F3N3O2/c1-12-2-3-13(8-17(12)14-9-23-11-24-10-14)18(26)25-15-4-6-16(7-5-15)27-19(20,21)22/h2-11H,1H3,(H,25,26)
  InChIKey: CHZIAMJENFGBCI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 72203013
  ChEBI ID: CHEMBL3935043
  TTD ID: D09ZFM

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.