Details of the Drug

General Information of Drug (ID: DMJBTZG)

• Drug Name: Pyrrolo[2,3-b]pyridine derivative 4
• Synonyms: PMID25656651-Compound-24
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 349.31
  Topological Polar Surface Area (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C17H14F3N3O2
  IUPAC Name: methyl 5-[[2-(trifluoromethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
  Canonical SMILES: COC(=O)C1=CC2=CC(=CN=C2N1)NCC3=CC=CC=C3C(F)(F)F
  InChI: InChI=1S/C17H14F3N3O2/c1-25-16(24)14-7-11-6-12(9-22-15(11)23-14)21-8-10-4-2-3-5-13(10)17(18,19)20/h2-7,9,21H,8H2,1H3,(H,22,23)
  InChIKey: MFAPLYWBOUSVJJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 89899422
  TTD ID: D01LMW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I)	TTIV39N	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.