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

CAS: 210825-31-3 Cat. No.: C276195 Peso molecular: 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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

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.

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of NLRP3

Nota

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.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: CC(C)C1=CC(=CC(=C1NC(=O)NS(=O)(=O)C2=CC=CC(=C2)C(C)(C)O)C(C)C)Cl
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml,Ethanol:PBS (pH 7.2) (1:5): 0.16 mg/ml
• Peso molecular: 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