Details of the Drug

General Information of Drug (ID: DM7R2X0)

• Drug Name: PMID25656651-Compound-20a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 386.3
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C18H13F3N6O
  IUPAC Name: 1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
  Canonical SMILES: C1=CC(=CN=C1)CN2C3=NC=NC(=C3C=N2)NC4=CC=C(C=C4)OC(F)(F)F
  InChI: InChI=1S/C18H13F3N6O/c19-18(20,21)28-14-5-3-13(4-6-14)26-16-15-9-25-27(17(15)24-11-23-16)10-12-2-1-7-22-8-12/h1-9,11H,10H2,(H,23,24,26)
  InChIKey: JOLSWPYDQLCFEP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 49782106
  TTD ID: D05HDJ

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.