Details of the Drug

General Information of Drug (ID: DMLUFB2)

• Drug Name: PMID25656651-Compound-20b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 424.4
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C18H15F3N4O3S
  IUPAC Name: N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
  Canonical SMILES: CS(=O)(=O)NC1=CC=C(C=C1)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F
  InChI: InChI=1S/C18H15F3N4O3S/c1-29(26,27)25-14-4-2-12(3-5-14)16-10-17(23-11-22-16)24-13-6-8-15(9-7-13)28-18(19,20)21/h2-11,25H,1H3,(H,22,23,24)
  InChIKey: IQTSERMRWSERDI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 42628828
  TTD ID: D0L7XM

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.