Details of the Drug

General Information of Drug (ID: DMONCT1)

• Drug Name: Pyridoindole derivative 3
• Synonyms: PMID25656651-Compound-22c
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 274.3
  Topological Polar Surface Area (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C18H14N2O
  IUPAC Name: 4-(4-methoxyphenyl)-9H-pyrido[2,3-b]indole
  Canonical SMILES: COC1=CC=C(C=C1)C2=C3C4=CC=CC=C4NC3=NC=C2
  InChI: InChI=1S/C18H14N2O/c1-21-13-8-6-12(7-9-13)14-10-11-19-18-17(14)15-4-2-3-5-16(15)20-18/h2-11H,1H3,(H,19,20)
  InChIKey: PJJCQNCRSXRPLV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 66765887
  TTD ID: D00AIO

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.
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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.
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