DS-1971a - Moligand™, ≥98% , Inhibitor of Na v1.7, CAS No.1450595-86-4, Inhibitor of Na v1.7

CAS: 1450595-86-4 Cat. No.: D412696 Formule: C₂₀H₂₁ClFN₅O₃S Poids moléculaire: 465.93 PubChem CID: 71711862

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-Chloro-2-fluoro-4-{[(1S,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide | US9493448, 48 | EX-A4272 | compound 6o [PMID: 32392056] | MS-28586 | UNII-EHV5F71MBF | HY-131182 | 5-Chloro-2-fluoro-4-(((1S,2R)-2-(1-methyl-1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

DS-1971a is a potent, selective, and orally active inhibitor of NaV1.7 with IC50 of 22.8 nM and 59.4 nM for hNaV1.7 and mNaV1.7, respectively. DS-1971a exerts analgesic effects.

Specifications

Synonymes

5-Chloro-2-fluoro-4-{[(1S,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide | US9493448, 48 | EX-A4272 | compound 6o [PMID: 32392056] | MS-28586 | UNII-EHV5F71MBF | HY-131182 | 5-Chloro-2-fluoro-4-(((1S,2R)-2-(1-methyl-1

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

DS-1971a is a potent, selective, and orally active inhibitor of NaV1.7 with IC50 of 22.8 nM and 59.4 nM for hNaV1.7 and mNaV1.7, respectively. DS-1971a exerts analgesic effects.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of Na v1.7

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 528764232
• Sourires canoniques: CN1C(=CC=N1)C2CCCCC2OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=NC=NC=C4)F
• IUPAC Name: 5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
• InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
• INCHI: 1S/C20H21ClFN5O3S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)30-18-11-15(22)19(10-14(18)21)31(28,29)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+/m1/s1
• Isomères SMILES: CN1C(=CC=N1)[C@H]2CCCC[C@@H]2OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=NC=NC=C4)F
• CAS alternatif: 1450595-86-4
• PubChem CID: 71711862
• Termes d'entrée MeSH: 5-chloro-2-fluoro-4-((2-(1-methyl-1H-pyrazol-5-yl)-cyclohexyl)oxy)-N-(pyrimidin-4-yl)benzene-1-sulfonamide;DS-1971a
• Poids moléculaire: 465.93

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Pyrimidines and pyrimidine derivatives Aryl chlorides Aryl fluorides Organosulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Pyrazoles Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Pyrimidine - Organosulfonic acid amide - Imidolactam - Azole - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Pyrazole - Organic sulfonic acid or derivatives - Ether - Azacycle - Organoheterocyclic compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 465.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 465.104 Da
• Monoisotopic Mass: 465.104 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 699.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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