compound 16 [PMID: 34408808]   Click here for help

GtoPdb Ligand ID: 12835

Compound class: Synthetic organic
Comment: This compound is one of a series of non-covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [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 1
Rotatable bonds 6
Topological polar surface area 91.31
Molecular weight 476.91
XLogP 1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1C=C(C2=CN(C3=CC=CN=C3)C(=O)C(=C2)C4=CC(=CC(=C4)Cl)OCC5CC5)C(=O)NC1=O
Isomeric SMILES CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)C3=CC(Cl)=CC(OCC4CC4)=C3)C5=CN=CC=C5
InChI InChI=1S/C25H21ClN4O4/c1-29-13-22(23(31)28-25(29)33)17-9-21(24(32)30(12-17)19-3-2-6-27-11-19)16-7-18(26)10-20(8-16)34-14-15-4-5-15/h2-3,6-13,15H,4-5,14H2,1H3,(H,28,31,33)
InChI Key WQPXNFAUKKEFHC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[5-[3-chloro-5-(cyclopropylmethoxy)phenyl]-6-oxo-1-pyridin-3-ylpyridin-3-yl]-1-methylpyrimidine-2,4-dione
Database Links Click here for help
ChEMBL Ligand CHEMBL4870541
GtoPdb PubChem SID 483123383
PubChem CID 164621134
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