Ataciguat - Moligand™, ≥98% , Soluble guanylate cyclase activator, CAS No.254877-67-3, Soluble guanylate cyclase activator

CAS: 254877-67-3 Cat. No.: A358567 分子式: C₂₁H₁₉Cl₂N₃O₆S₃ 分子量: 576.49

GRADE & PURITY Moligand™, ≥98%

Synonyms

Ataciguat | GTPL5141 | A911275 | HY-17500 | 5-Chloro-2-[[(5-chloro-2-thienyl)sulfonyl]amino]-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide | NCGC00249417-01 | Tox21_113203_1 | FT-0662311 | J-016012 | Tox21_113203 | 5-Chloro-2-((5-chloro-2-thienyl)sulfonyla

Storage

Room temperature

Shipped In

Normal

概要

Ataciguat is a novel anthranilic acid derivative that belongs to a new structural class of sGC activators which are capable of activating the oxidized form of sGC.

Ataciguat (HMR-1766) is a nitric oxide-independent soluble guanylate cyclase (sGC) activator. Ataciguat is able to activate the ferric heme-iron redox form of sGC that stimulate the production of cyclic GMP (cGMP). Ataciguat exhibits vasodilator effects.

Specifications

同義語

Ataciguat | GTPL5141 | A911275 | HY-17500 | 5-Chloro-2-[[(5-chloro-2-thienyl)sulfonyl]amino]-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide | NCGC00249417-01 | Tox21_113203_1 | FT-0662311 | J-016012 | Tox21_113203 | 5-Chloro-2-((5-chloro-2-thienyl)sulfonyla

仕様と純度

Moligand™, ≥98%

保管条件

Room temperature

入荷

Normal

等級

Moligand™

アクションタイプ

ACTIVATOR

作用メカニズム

Soluble guanylate cyclase activator

純度

≥98%

製品の性質

• ALogP: 4.2

名前と識別子

• パブケム・シド: 504757857
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504757857
• カノニカル・スマイル: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)Cl)NS(=O)(=O)C4=CC=C(S4)Cl
• IUPAC Name: 5-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
• InChIKey: PQHLRGARXNPFCF-UHFFFAOYSA-N
• INCHI: 1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
• 異性体SMILES: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)Cl)NS(=O)(=O)C4=CC=C(S4)Cl
• 分子量: 576.49
• Reaxy-Rn: 11584311
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11584311&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Sulfanilides 3-halobenzoic acids and derivatives Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives 2,5-disubstituted thiophenes Chlorobenzenes Aryl chlorides Organosulfonamides Morpholines Vinylogous amides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonamide - Sulfanilide - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Chlorobenzene - 2,5-disubstituted thiophene - Halobenzene - Aryl chloride - Organosulfonic acid amide - Oxazinane - Morpholine - Aryl halide - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiophene - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Ether - Azacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

関連ターゲット（人間）

GUCY1A1 Tclin Guanylate cyclase soluble subunit alpha-1 (0 Activities)

Discover Target: GUCY1A1

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

GUCY1B1 Tclin Guanylate cyclase soluble subunit beta-1 (0 Activities)

Discover Target: GUCY1B1

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO (1 mg/0.9ml).
• 分子量: 576.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 574.981 Da
• Monoisotopic Mass: 574.981 Da
• Topological Polar Surface Area: 167.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 944.000
• 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