MCC950   Click here for help

GtoPdb Ligand ID: 8228

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: MCC950 has been reported as a potent and selective inhibitor of the NLRP3 inflammasome, showing potential as an antiinflammatory agent in preclinical testing [1]. It offers a useful tool for further examination of NLRP3 biology and its potential for therapeutic intervention.
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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
SMILES / InChI / InChIKey
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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)
InChI Key HUUSXLKCTQDPGL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
Database Links Click here for help
CAS Registry No. 210826-40-7
ChEMBL Ligand CHEMBL3183703
GtoPdb PubChem SID 249565908
PubChem CID 9910393
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