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

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

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of NLRP3

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric 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
    • Class Piperidines
      • Subclass Piperidinesulfonamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Molecular Weight: 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