compound 15 [PMID: 34438124]   Click here for help

GtoPdb Ligand ID: 12841

Compound class: Synthetic organic
Comment: This compound is a non-covalent SARS-CoV-2 3CL protease (Mpro) inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 60.44
Molecular weight 230.22
XLogP 0.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)C1=CC(=O)C2=CC=CC(=C2C1=O)OC
Isomeric SMILES COC1=CC=CC2=C1C(=O)C(=CC2=O)C(C)=O
InChI InChI=1S/C13H10O4/c1-7(14)9-6-10(15)8-4-3-5-11(17-2)12(8)13(9)16/h3-6H,1-2H3
InChI Key QASXCIRROULNNX-UHFFFAOYSA-N
References
1. Cui J, Jia J. (2021)
Discovery of juglone and its derivatives as potent SARS-CoV-2 main proteinase inhibitors.
Eur J Med Chem, 225: 113789. [PMID:34438124]