Details of the Drug

General Information of Drug (ID: DMKMY4I)

• Drug Name: PMID25656651-Compound-36d
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 411.2
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C17H10Cl2F2N4O2
  IUPAC Name: 6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
  Canonical SMILES: C1=CC(=CC=C1NC(=O)C2=CC(=C(N=C2)Cl)C3=CN=CN=C3)OC(F)(F)Cl
  InChI: InChI=1S/C17H10Cl2F2N4O2/c18-15-14(11-6-22-9-23-7-11)5-10(8-24-15)16(26)25-12-1-3-13(4-2-12)27-17(19,20)21/h1-9H,(H,25,26)
  InChIKey: BHFPNMRGSVUFLM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89906474
  TTD ID: D09WKF

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.