compound 4 [PMID: 33531496]   Click here for help

GtoPdb Ligand ID: 11408

Compound class: Synthetic organic
Comment: Compound 4 is reported as an inhibitor of SARS-CoV-2 papain-like protease (PL-pro) [1]. It has relatively low potency against the enzyme in a cell-free assay, but is one of the most potent inhibitors of in vitro viral replication in the study.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 55.12
Molecular weight 330.1
XLogP 4.37
No. Lipinski's rules broken 0
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Canonical SMILES Nc1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc2c1cccc2
Isomeric SMILES Nc1cc(cc(c1)C(F)(F)F)C(=O)Nc1cccc2c1cccc2
InChI InChI=1S/C18H13F3N2O/c19-18(20,21)13-8-12(9-14(22)10-13)17(24)23-16-7-3-5-11-4-1-2-6-15(11)16/h1-10H,22H2,(H,23,24)
1. Osipiuk J, Azizi SA, Dvorkin S, Endres M, Jedrzejczak R, Jones KA, Kang S, Kathayat RS, Kim Y, Lisnyak VG et al.. (2021)
Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors.
Nat Commun, 12 (1): 743. [PMID:33531496]