CDD-1976   Click here for help

GtoPdb Ligand ID: 11702

Synonyms: CDD1976
Compound class: Synthetic organic
Comment: CDD-1976 is a small molecule, reversible covalent inhibitor of the main protease (Mpro, or 3CL pro) of SARS-CoV-2 [1]. It has been optimised for target selectivity and metabolic stability.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 75.29
Molecular weight 323.13
XLogP 3.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=Cc1cc(ccc1OCC(=O)N(C)C)c1cccc2c1cn[nH]2
Isomeric SMILES C(=O)c1cc(ccc1OCC(=O)N(C)C)c1cccc2c1cn[nH]2
InChI InChI=1S/C18H17N3O3/c1-21(2)18(23)11-24-17-7-6-12(8-13(17)10-22)14-4-3-5-16-15(14)9-19-20-16/h3-10H,11H2,1-2H3,(H,19,20)
InChI Key IXTRHVKNNCAPDT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-formyl-4-(1H-indazol-4-yl)phenoxy]-N,N-dimethylacetamide
Synonyms Click here for help
CDD1976
Database Links Click here for help
GtoPdb PubChem SID 442878728
PubChem CID 156587568
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UniChem Connectivity Search for chemical match using the InChIKey IXTRHVKNNCAPDT-UHFFFAOYSA-N