compound 23 [PMID: 33786375]   Click here for help

GtoPdb Ligand ID: 12833

Synonyms: compound 18 [PMID: 34408808]
PDB Ligand
Compound class: Synthetic organic
Comment: This compound is a non-covalent SARS-CoV-2 3CL protease (Mpro) inhibitor [1-2].
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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 551.35
XLogP 1.49
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC(=C(C=C1)Cl)COC2=C(C(=CC(=C2)C3=CC(=CN(C4=CC=CN=C4)C3=O)C5=CNC(=O)NC5=O)Cl)F
Isomeric SMILES FC1=C(Cl)C=C(C=C1OCC2=CC=CC=C2Cl)C3=CC(=CN(C3=O)C4=CN=CC=C4)C5=CNC(=O)NC5=O
InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)
InChI Key FBYZCSUBKCAJAK-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel