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 Molecular Weight: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

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 Na v1.7

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CN1C(=CC=N1)[C@H]2CCCC[C@@H]2OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=NC=NC=C4)F
• Alternate CAS: 1450595-86-4
• PubChem CID: 71711862
• MeSH Entry Terms: 5-chloro-2-fluoro-4-((2-(1-methyl-1H-pyrazol-5-yl)-cyclohexyl)oxy)-N-(pyrimidin-4-yl)benzene-1-sulfonamide;DS-1971a
• Molecular Weight: 465.93

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: 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

Associated Targets(Human)

SCN2A Tclin Sodium channel protein type 2 subunit alpha (1 Activities)

Discover Target: SCN2A

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

SCN9A Tclin Sodium channel protein type 9 subunit alpha (1 Activities)

Discover Target: SCN9A

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

SCN8A Tclin Sodium channel protein type 8 subunit alpha (1 Activities)

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

SCN1A Tclin Sodium channel protein type I alpha subunit (483 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SCN1A Tclin Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (42 Activities)

Discover Target: SCN1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SCN4A Tclin Sodium channel protein type 4 subunit alpha/beta-1/beta-2 (2 Activities)

Discover Target: SCN4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SCN5A Tclin Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (42 Activities)

Discover Target: SCN5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Scn2a Sodium channel protein type II alpha subunit (191 Activities)

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Scn3a Sodium channel protein type III alpha subunit (24 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Scn9a Sodium channel protein type IX alpha subunit (69 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Scn8a Sodium channel protein type VIII alpha subunit (53 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Scn10a Sodium channel protein type X alpha subunit (425 Activities)

Discover Target: Scn10a

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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