MAT-POS-e194df51-1   Click here for help

GtoPdb Ligand ID: 13003

PDB Ligand
Compound class: Synthetic organic
Comment: MAT-POS-e194df51-1 is a noncovalent, nonpeptidic SARS-CoV-2 main protease inhibitor that originated from the COVID Moonshot open-science drug discovery project [1]. The Mpro binding site for MAT-POS-e194df51-1 is distinct to for the approved Mpro inhibitors nirmatrelvir and ensitrelvir. Although MAT-POS-e194df51-1 has demonstrated antiviral efficacy in cell lines, its pharmacokinetics do not support therapeutic development (for example, MAT-POS-e194df51-1's half-life in mouse is only 1.4h).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 111.01
Molecular weight 480.97
XLogP -0.27
No. Lipinski's rules broken 0
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Canonical SMILES C1=CC2=C(C=C1)C(=CN=C2)NC(=O)[C@@H]3CN(CC4=CC=C(C=C43)Cl)S(=O)(=O)CC5(CC5)C#N
Isomeric SMILES ClC1=CC2=C(CN(C[C@H]2C(=O)NC3=C4C=CC=CC4=CN=C3)S(=O)(=O)CC5(CC5)C#N)C=C1
InChI InChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1
Classification Click here for help
Compound class Synthetic organic
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Database Links Click here for help
BindingDB Ligand 495290
GtoPdb PubChem SID 485206124
PubChem CID 156906151
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