Details of the Drug

General Information of Drug (ID: DMAIVEN)

• Drug Name: PMID25656651-Compound-18
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 468.4
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C22H19F3N8O
  IUPAC Name: N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
  Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)NC3=NC=NN3C4=NC=NC(=C4)NC
  InChI: InChI=1S/C22H19F3N8O/c1-13-6-7-16(31-20(34)14-4-3-5-15(8-14)22(23,24)25)9-17(13)32-21-29-12-30-33(21)19-10-18(26-2)27-11-28-19/h3-12H,1-2H3,(H,31,34)(H,26,27,28)(H,29,30,32)
  InChIKey: ZHABTPLXVWUNPN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25110837
  TTD ID: D0Z7DA

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.