XR8-24   Click here for help

GtoPdb Ligand ID: 11766

Synonyms: compound 74 [PMID: 34665619]
PDB Ligand
Compound class: Synthetic organic
Comment: XR8-24 is reported as a lead SARS-CoV-2 papain-like protease (PLpro) inhibitor [1-2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 84.64
Molecular weight 474.25
XLogP 4.07
No. Lipinski's rules broken 0
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Canonical SMILES C[C@H](c1cccc(c1)c1ccc(s1)CN1CCCC1)NC(=O)c1cc(ccc1C)NC1CNC1
Isomeric SMILES C[C@@H](NC(=O)c1c(C)ccc(NC2CNC2)c1)c1cc(c2ccc(CN3CCCC3)s2)ccc1
InChI InChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1
Selectivity at other protein targets
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CoV Papain-like protease SARS-CoV-2 Inhibitor Binding 6.4 pKd - 2
pKd 6.4 (Kd 3.72x10-7 M) [2]
CoV Papain-like protease SARS-CoV-2 Inhibitor Inhibition 6.4 pIC50 - 2
pIC50 6.4 (IC50 3.9x10-7 M) [2]