compound 21 [PMID: 34408808]   Click here for help

GtoPdb Ligand ID: 11616

Compound class: Synthetic organic
Comment: Compound 21 is one of two potential lead SARS-CoV-2 antivirals from the same discovery effort [1]. Both compounds inhibit SARS-CoV-2 3CL protease (Mpro). Compound 19 [PMID: 33786375] is the other lead.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 139.59
Molecular weight 587.06
XLogP 5.68
No. Lipinski's rules broken 1
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Canonical SMILES Clc1cc(OCc2scnc2C(F)(F)F)cc(c1)c1cc(cn(c1=O)c1cccnc1)c1cn(C)c(=O)[nH]c1=O
Isomeric SMILES Clc1cc(OCc2scnc2C(F)(F)F)cc(c1)c1cc(cn(c1=O)c1cccnc1)c1cn(C)c(=O)[nH]c1=O
InChI InChI=1S/C26H17ClF3N5O4S/c1-34-11-20(23(36)33-25(34)38)15-7-19(24(37)35(10-15)17-3-2-4-31-9-17)14-5-16(27)8-18(6-14)39-12-21-22(26(28,29)30)32-13-40-21/h2-11,13H,12H2,1H3,(H,33,36,38)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 442878650
PubChem CID 156587561
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