Details of the Drug

General Information of Drug (ID: DMXM98J)

• Drug Name: PMID25656651-Compound-26a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 420.4
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C22H15F3N6
  IUPAC Name: N-[[3-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
  Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)CNC2=NC=C3C4=C(C=NC=C4)NC5=C(C3=N2)C=CC=N5
  InChI: InChI=1S/C22H15F3N6/c23-22(24,25)14-4-1-3-13(9-14)10-28-21-29-11-17-15-6-8-26-12-18(15)30-20-16(19(17)31-21)5-2-7-27-20/h1-9,11-12H,10H2,(H,27,30)(H,28,29,31)
  InChIKey: BJNZVGIKBDSXJO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46928937
  TTD ID: D0C9ZW

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.