Details of the Drug

General Information of Drug (ID: DMWXZBF)

• Drug Name: Pyrrolo[2,3-b]pyridine carboxamide derivative 1
• Synonyms: PMID25656651-Compound-17
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 424.4
  Topological Polar Surface Area (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C22H15F3N4O2
  IUPAC Name: N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
  Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=CC(=CC=C2)NC(=O)C3=C4C=CNC4=NC=C3
  InChI: InChI=1S/C22H15F3N4O2/c23-22(24,25)14-4-1-3-13(11-14)20(30)28-15-5-2-6-16(12-15)29-21(31)18-8-10-27-19-17(18)7-9-26-19/h1-12H,(H,26,27)(H,28,30)(H,29,31)
  InChIKey: NFUORXLZMPSICI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25123000
  TTD ID: D03EMY

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

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• [5] ABL001, a Potent Allosteric Inhibitor of BCR-ABL, Prevents Emergence of Resistant Disease When Administered in Combination with Nilotinib in an in Vivo Murine Model of Chronic Myeloid Leukemia, NorthBuilding, 2014, 120-125.
• [6] Asciminib in Chronic Myeloid Leukemia after ABL Kinase Inhibitor Failure. N Engl J Med. 2019 Dec 12;381(24):2315-2326.
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• [9] Preclinical development of HQP1351, a multikinase inhibitor targeting a broad spectrum of mutant KIT kinases, for the treatment of imatinib-resistant gastrointestinal stromal tumors. Cell Biosci. 2019 Oct 26;9:88.
• [10] NPB001-05 inhibits Bcr-Abl kinase leading to apoptosis of imatinib-resistant cells. Front Biosci (Elite Ed). 2011 Jun 1;3:1273-88.