CCF981   Click here for help

GtoPdb Ligand ID: 11658

Synonyms: CCF0058981 | compound 41 [PMID: 34347470]
Compound class: Synthetic organic
Comment: CCF981 is a potent noncovalent inhibitor of the 3CL proteinase (Mpro) of SARS-CoV-2 [1]. It was designed on the scaffold of ML300 using structure-based optimization. Unsurprisingly CCF981 also inhibits SARS-CoV Mpro.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 79.7
Molecular weight 442.13
XLogP 4.42
No. Lipinski's rules broken 0
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Canonical SMILES Clc1cccc(c1)CN(C(=O)Cn1nnc2c1cccc2)c1ccc(cc1)c1c[nH]cn1
Isomeric SMILES Clc1cccc(c1)CN(C(=O)Cn1nnc2ccccc12)c1ccc(cc1)c1c[nH]cn1
InChI InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
1. Han SH, Goins CM, Arya T, Shin WJ, Maw J, Hooper A, Sonawane DP, Porter MR, Bannister BE, Crouch RD et al.. (2022)
Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CLpro).
J Med Chem, 65 (4): 2880-2904. [PMID:34347470]