example 45 [WO2022229458]   Click here for help

GtoPdb Ligand ID: 12592

Compound class: Synthetic organic
Comment: This compound is claimed as a coronavirus Mpro inhibitor in patent WO2022229458 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 87.07
Molecular weight 428.3
XLogP 1.65
No. Lipinski's rules broken 0
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Canonical SMILES C1=CC2=C(C=C1)C(=CN=C2)N3C(=O)C4(CC(C4)C5=C(C=CS5)Br)NC3=O
Isomeric SMILES C1C(CC12C(=O)N(C(=O)N2)C3=CN=CC4=CC=CC=C43)C5=C(C=CS5)Br
InChI InChI=1S/C19H14BrN3O2S/c20-14-5-6-26-16(14)12-7-19(8-12)17(24)23(18(25)22-19)15-10-21-9-11-3-1-2-4-13(11)15/h1-6,9-10,12H,7-8H2,(H,22,25)
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 7.2 pIC50 - 1
pIC50 7.2 (IC50 5.7x10-8 M) [1]