Details of the Drug

General Information of Drug (ID: DMTOFGH)

• Drug Name: PMID25656651-Compound-23b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 523.5
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H24F3N7O2
  IUPAC Name: N-[1-propan-2-yl-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide
  Canonical SMILES: CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)NC(=O)NC4=CC=CC(=C4)C(F)(F)F)NC(=O)C5CC5
  InChI: InChI=1S/C26H24F3N7O2/c1-14(2)36-23-20(22(30-13-31-23)34-24(37)16-6-7-16)21(35-36)15-8-10-18(11-9-15)32-25(38)33-19-5-3-4-17(12-19)26(27,28)29/h3-5,8-14,16H,6-7H2,1-2H3,(H2,32,33,38)(H,30,31,34,37)
  InChIKey: UNZJMBBOGIRTFD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 45381436
  TTD ID: D0U2LO

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.