MCC950   Click here for help

GtoPdb Ligand ID: 8228

Synonyms: CP-456,773 | CP-456773 | CRID3 | MCC-950
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MCC950 has been reported as a potent, selective and direct inhibitor of the NLRP3 inflammasome [4-5]. The compound binds directly at a motif within the NLRP3 protein's NACHT domain [2] and blocks its activation and inflammasome formation which ultimately reduces cleavage of IL-1β and IL-18 from their latent forms. It offers a useful tool for examination of NLRP3 biology and its potential for therapeutic intervention. MCC950 has demonstrated anti-inflammatory actions in numerous in vivo models of human diseases [3-4] and has been proposed as a therapeutic option for the treatment of NLRP3-associated diseases, including IL-1β/IL-18-driven inflammatory/autoinflammatory conditions [10,13] and other diseases that have an inflammatory component such as atherosclerosis [7,14], type 2 diabetes, Alzheimer's and Parkinson's diseases [8,12], cancer and pathologic inflammation that is a result of viral infection [1,11].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 117.02
Molecular weight 404.14
XLogP 2.66
No. Lipinski's rules broken 0
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Canonical SMILES O=C(NS(=O)(=O)c1occ(c1)C(O)(C)C)Nc1c2CCCc2cc2c1CCC2
Isomeric SMILES O=C(NS(=O)(=O)c1occ(c1)C(O)(C)C)Nc1c2CCCc2cc2c1CCC2
InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
CP-456,773 | CP-456773 | CRID3 | MCC-950
Database Links Click here for help
CAS Registry No. 210826-40-7
ChEMBL Ligand CHEMBL3183703
GtoPdb PubChem SID 249565908
PubChem CID 9910393
RCSB PDB Ligand 8GI, 8GI
Search Google for chemical match using the InChIKey HUUSXLKCTQDPGL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HUUSXLKCTQDPGL
UniChem Compound Search for chemical match using the InChIKey HUUSXLKCTQDPGL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HUUSXLKCTQDPGL-UHFFFAOYSA-N