compound 19 [PMID: 34347470]   Click here for help

GtoPdb Ligand ID: 12838

PDB Ligand
Compound class: Synthetic organic
Comment: This compound is one of a series of non-covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 97.96
Molecular weight 414.48
XLogP 2.03
No. Lipinski's rules broken 0
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Canonical SMILES C1=CC2=C(C=C1)N(CC(=O)N(CC3=CSC=C3)C4=CC=C(C=C4)C5=CNN=C5)N=N2
Isomeric SMILES O=C(CN1N=NC2=CC=CC=C12)N(CC3=CSC=C3)C4=CC=C(C=C4)C5=CNN=C5
InChI InChI=1S/C22H18N6OS/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-9-10-30-15-16)19-7-5-17(6-8-19)18-11-23-24-12-18/h1-12,15H,13-14H2,(H,23,24)
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CoV 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 7.0 pIC50 - 1
pIC50 7.0 (IC50 1.06x10-7 M) [1]