CP-424,174   Click here for help

GtoPdb Ligand ID: 11810

Synonyms: CP-424174
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CP-424,174 is a diarylsulfonylurea compound that inhibits conversion of pro-IL-1β to its active soluble form [3]. It can be used to investigate the effects of controlling IL-1β production in inflammatory diseases. It has an additinal hydroxyl group compared to CP-412,245. The direct NLRP3 inhibitor MCC950 has a related structure.
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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 8
Topological polar surface area 103.88
Molecular weight 452.15
XLogP 5.66
No. Lipinski's rules broken 1
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Canonical SMILES O=C(NS(=O)(=O)c1cccc(c1)C(O)(C)C)Nc1c(cc(cc1C(C)C)Cl)C(C)C
Isomeric SMILES CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(c1)C(C)(C)O
InChI InChI=1S/C22H29ClN2O4S/c1-13(2)18-11-16(23)12-19(14(3)4)20(18)24-21(26)25-30(28,29)17-9-7-8-15(10-17)22(5,6)27/h7-14,27H,1-6H3,(H2,24,25,26)
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Compound class Synthetic organic
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Database Links Click here for help
BindingDB Ligand 50155923
CAS Registry No. 210825-31-3 (source: PubChem)
ChEMBL Ligand CHEMBL3781583
GtoPdb PubChem SID 458923845
PubChem CID 9911728
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