compound 21 [PMID: 33786375]   Click here for help

GtoPdb Ligand ID: 12832

PDB Ligand
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 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 100.1
Molecular weight 533.36
XLogP 1.37
No. Lipinski's rules broken 1
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Canonical SMILES C1=CC(=C(C=C1)Cl)COC2=CC(=CC(=C2)C3=CC(=CN(C4=CC=CN=C4)C3=O)C5=CNC(=O)NC5=O)Cl
Isomeric SMILES ClC1=CC(OCC2=CC=CC=C2Cl)=CC(=C1)C3=CC(=CN(C3=O)C4=CN=CC=C4)C5=CNC(=O)NC5=O
InChI InChI=1S/C27H18Cl2N4O4/c28-19-8-17(9-21(11-19)37-15-16-4-1-2-6-24(16)29)22-10-18(23-13-31-27(36)32-25(23)34)14-33(26(22)35)20-5-3-7-30-12-20/h1-14H,15H2,(H2,31,32,34,36)
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 7.7 pIC50 - 1
pIC50 7.7 (IC50 1.9x10-8 M) [1]