Details of the Drug

General Information of Drug (ID: DMNXVY9)

• Drug Name: PMID25656651-Compound-36a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 375.8
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C18H12ClF2N3O2
  IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-3-pyrimidin-5-ylbenzamide
  Canonical SMILES: C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)OC(F)(F)Cl)C3=CN=CN=C3
  InChI: InChI=1S/C18H12ClF2N3O2/c19-18(20,21)26-16-6-4-15(5-7-16)24-17(25)13-3-1-2-12(8-13)14-9-22-11-23-10-14/h1-11H,(H,24,25)
  InChIKey: IEPKEELESQZYDU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 72203009
  TTD ID: D02KNW

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.