INSCoV-614 (1B)   Click here for help

GtoPdb Ligand ID: 12415

Synonyms: INSCoV-614 (1B) [WO2021219089]
Compound class: Synthetic organic
Comment: INSCoV-614 (1B) is one of the most potent of the Mpro inhibitors that are exemplified in Insilico Medicine's patent WO2021219089 [1]. One of Insilico Medicine's Mpro inhibitors (ISM3312, which has been announced as the world's first generative AI-designed COVID-19 drug) has entered clinical trials (in China initially) for potential to treat SARS-CoV-2 infection. ISM3312's chemical structure has not been disclosed (March 2023). Company reports indicate that ISM3312 is suitable for oral or inhalation administration, and has broad spectrum antiviral activity across SARS-CoV-2 variants and other coronaviruses.
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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 9
Topological polar surface area 111.79
Molecular weight 523.96
XLogP 1.04
No. Lipinski's rules broken 1
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Canonical SMILES C1=CC(=CC=C1C2=CN=CS2)N([C@@H](C3=CN=CN=C3)C(=O)NC4CCC(CC4)(F)F)C(=O)[C@H](Cl)F
Isomeric SMILES C1CC(CCC1NC(=O)[C@H](C2=CN=CN=C2)N(C3=CC=C(C=C3)C4=CN=CS4)C(=O)[C@@H](F)Cl)(F)F
InChI InChI=1S/C23H21ClF3N5O2S/c24-20(25)22(34)32(17-3-1-14(2-4-17)18-11-30-13-35-18)19(15-9-28-12-29-10-15)21(33)31-16-5-7-23(26,27)8-6-16/h1-4,9-13,16,19-20H,5-8H2,(H,31,33)/t19-,20+/m0/s1
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 6x10-8 M) [1]