pomotrelvir   Click here for help

GtoPdb Ligand ID: 12958

Synonyms: PBI 0451 | PBI0451
Compound class: Synthetic organic
Comment: Pomotrelvir (PBI-0451; Pardes Biosciences) is an orally administered SARS-CoV-2 Mpro competitive inhibitor [1]. It exhibits antiviral activity against a range of known SARS-CoV-2 variants in vitro.
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 4
Rotatable bonds 10
Topological polar surface area 123.12
Molecular weight 455.94
XLogP 1.66
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C1=CC2=C(C(=C1)Cl)NC(=C2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)C#N
Isomeric SMILES C1C[C@H](C(=O)NC1)C[C@@H](C#N)NC(=O)[C@H](CC2CC2)NC(=O)C3=CC4=C(N3)C(=CC=C4)Cl
InChI InChI=1S/C23H26ClN5O3/c24-17-5-1-3-14-11-19(28-20(14)17)23(32)29-18(9-13-6-7-13)22(31)27-16(12-25)10-15-4-2-8-26-21(15)30/h1,3,5,11,13,15-16,18,28H,2,4,6-10H2,(H,26,30)(H,27,31)(H,29,32)/t15-,16-,18-/m0/s1
Bioactivity Comments
Pomotrelvir inhibits Mpro proteins from a range of human coronaviruses, including MERS-CoV, SARS-CoV and SARS-CoV-2 [1]. It retains activity against Mpro from the SARS-CoV-2 omicron variant, and is highly selective for the viral Mpro compared to host proteases.
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 8.6 pKi - 1
pKi 8.6 (Ki 2.7x10-9 M) [1]
CoV 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.4x10-8 M) [1]
CoV 3C-like (main) protease SARS-CoV Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 4.5x10-8 M) [1]
CoV 3C-like (main) protease MERS-CoV Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.79x10-7 M) [1]