Details of the Drug

General Information of Drug (ID: DMEJMPD)

• Drug Name: PMID25656651-Compound-30b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 294.3
  Topological Polar Surface Area (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H14N2O3
  IUPAC Name: 4-[(E)-2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethenyl]benzene-1,2-diol
  Canonical SMILES: C1=CC=C(C=C1)CC2=NOC(=N2)/C=C/C3=CC(=C(C=C3)O)O
  InChI: InChI=1S/C17H14N2O3/c20-14-8-6-13(10-15(14)21)7-9-17-18-16(19-22-17)11-12-4-2-1-3-5-12/h1-10,20-21H,11H2/b9-7+
  InChIKey: BJLAYSATLVCCDW-VQHVLOKHSA-N
• Cross-matching ID:
  PubChem CID: 136344503
  TTD ID: D0KT5W

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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• [4] Danusertib, an aurora kinase inhibitor.Expert Opin Investig Drugs.2012 Mar;21(3):383-93.
• [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.