compound 17 [PMID: 34408808]   Click here for help

GtoPdb Ligand ID: 12834

Compound class: Synthetic organic
Comment: This compound is one of a series of non-covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 91.31
Molecular weight 518.87
XLogP 2.05
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CN1C=C(C2=CN(C3=CC=CN=C3)C(=O)C(=C2)C4=CC(=CC(=C4)Cl)OCCC(F)(F)F)C(=O)NC1=O
Isomeric SMILES CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)C3=CC(Cl)=CC(OCCC(F)(F)F)=C3)C4=CN=CC=C4
InChI InChI=1S/C24H18ClF3N4O4/c1-31-13-20(21(33)30-23(31)35)15-9-19(22(34)32(12-15)17-3-2-5-29-11-17)14-7-16(25)10-18(8-14)36-6-4-24(26,27)28/h2-3,5,7-13H,4,6H2,1H3,(H,30,33,35)
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 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 5.9x10-8 M) [1]