CP 424174 - Moligand™, ≥98% , Inhibitor of NLRP3, CAS No.210825-31-3, Inhibitor of NLRP3

CAS: 210825-31-3 Cat. No.: C276195 Molecular Weight: 452.99

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-[[[4-Chloro-2,6-bis(1-methylethyl)phenyl]amino]carbonyl]-3-(1-hydroxy-1-methylethyl)benzenesulfonamide

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Shipped at 4°C. Store at -20°C. Store In the Dark.

Specifications

Synonyms

N-[[[4-Chloro-2, 6-bis(1-methylethyl)phenyl]amino]carbonyl]-3-(1-hydroxy-1-methylethyl)benzenesulfonamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

A cytokine release inhibitory drug (CRID).\xa0IL-1β inhibitor of\xa0post-translational processing and secretion in response to LPS and ATP in human monocytes (IC 50 = 210nM). NLRP3 indirect inhibitor.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of NLRP3

Note

Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=CC(=C1NC(=O)NS(=O)(=O)C2=CC=CC(=C2)C(C)(C)O)C(C)C)Cl
• IUPAC Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
• InChIKey: YRSBLSHMKVQWHP-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CC(C)C1=CC(=CC(=C1NC(=O)NS(=O)(=O)C2=CC=CC(=C2)C(C)(C)O)C(C)C)Cl
• Molecular Weight: 452.99
• Reaxy-Rn: 10597071
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10597071&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: N-phenylureas Phenylpropanes Cumenes Benzenesulfonyl compounds Sulfonylureas Chlorobenzenes Aryl chlorides Tertiary alcohols Organosulfonic acids and derivatives Aminosulfonyl compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - N-phenylurea - Benzenesulfonyl group - Cumene - Phenylpropane - Chlorobenzene - Sulfonylurea - Halobenzene - Aryl chloride - Aryl halide - Aminosulfonyl compound - Tertiary alcohol - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Alcohol - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Aromatic alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NLRP3 Tchem NACHT, LRR and PYD domains-containing protein 3 (1 Activities)

Discover Target: NLRP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml,Ethanol:PBS (pH 7.2) (1:5): 0.16 mg/ml
• Molecular Weight: 453.000 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 452.154 Da
• Monoisotopic Mass: 452.154 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1