selnoflast - Moligand™ , Inhibitor of NLRP3, CAS No.2260969-36-4, Inhibitor of NLRP3

CAS: 2260969-36-4 Cat. No.: S613526 PubChem CID: 137402358

GRADE & PURITY Moligand™

Synonyms

Example 6 [WO2019008025A1] | HY-132831 | 4-Piperidinesulfonamide,1-ethyl-N-[[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]carbonyl]- | Selnoflast | SY347075 | 1-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]piperidine-4-sulfonamide | 1-(1-ethylp

Storage

Room temperature

Specifications

Sinónimos

Example 6 [WO2019008025A1] | HY-132831 | 4-Piperidinesulfonamide, 1-ethyl-N-[[(1, 2, 3, 5, 6, 7-hexahydro-s-indacen-4-yl)amino]carbonyl]- | Selnoflast | SY347075 | 1-ethyl-N-[(1, 2, 3, 5, 6, 7-hexahydro-s-indacen-4-yl)carbamoyl]piperidine-4-sulfonamide | 1-(1-ethylp

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of NLRP3

Nombres e identificadores

• Sonrisas canónicas: CCN1CCC(CC1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2c1CCC2
• IUPAC Name: 1-(1-ethylpiperidin-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• InChIKey: OHIFQOUPTWBQLE-UHFFFAOYSA-N
• INCHI: 1S/C20H29N3O3S/c1-2-23-11-9-16(10-12-23)27(25,26)22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19/h13,16H,2-12H2,1H3,(H2,21,22,24)
• Isómeros SMILES: CCN1CCC(CC1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4
• PubChem CID: 137402358

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinesulfonamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinesulfonamides
• Alternative Parents: Indanes Sulfonylureas Sulfonyls Organosulfonic acids and derivatives Trialkylamines Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Piperidine sulfonamide - Indane - Sulfonylurea - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinesulfonamides. These are organic compounds containing a sulfonamide group linked to a piperidine 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 (0 Activities)

Discover Target: NLRP3

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

Propiedades químicas y físicas

• Peso molecular: 391.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 391.193 Da
• Monoisotopic Mass: 391.193 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 619.000
• 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