CY-09   Click here for help

GtoPdb Ligand ID: 10057

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CY-09 is a direct inhibitor of NLRP3 [3]. The compound binds to the ATP-binding motif of NLRP3 and blocks its ATPase activity. As a result NLRP3 inflammasome assembly is suppressed resulting in an anti-inflammatory effect.
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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 5
Topological polar surface area 115
Molecular weight 423.02
XLogP 4.11
No. Lipinski's rules broken 0
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Canonical SMILES S=C1SC(=Cc2ccc(cc2)C(=O)O)C(=O)N1Cc1cccc(c1)C(F)(F)F
Isomeric SMILES S=C1S/C(=C\c2ccc(cc2)C(=O)O)/C(=O)N1Cc1cccc(c1)C(F)(F)F
InChI InChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)/b15-9-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
Database Links Click here for help
CAS Registry No. 1073612-91-5 (source: PubChem)
ChEMBL Ligand CHEMBL488823
GtoPdb PubChem SID 375973245
PubChem CID 44561595
Search Google for chemical match using the InChIKey DJTINRHPPGAPLD-DHDCSXOGSA-N
Search Google for chemicals with the same backbone DJTINRHPPGAPLD
UniChem Compound Search for chemical match using the InChIKey DJTINRHPPGAPLD-DHDCSXOGSA-N
UniChem Connectivity Search for chemical match using the InChIKey DJTINRHPPGAPLD-DHDCSXOGSA-N

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CY 09 (links to external site)
Cat. No. 6436