Details of the Drug

General Information of Drug (ID: DMLTR9E)

• Drug Name: PMID25656651-Compound-23c
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 551.6
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C28H28F3N7O2
  IUPAC Name: N-[1-propan-2-yl-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]cyclopentanecarboxamide
  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)C5CCCC5
  InChI: InChI=1S/C28H28F3N7O2/c1-16(2)38-25-22(24(32-15-33-25)36-26(39)18-6-3-4-7-18)23(37-38)17-10-12-20(13-11-17)34-27(40)35-21-9-5-8-19(14-21)28(29,30)31/h5,8-16,18H,3-4,6-7H2,1-2H3,(H2,34,35,40)(H,32,33,36,39)
  InChIKey: HXLONDQXUGAZKS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 45381323
  TTD ID: D0XU3A

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.