ディーディーエムエス - Moligand™, ≥98% , CAS No.206052-03-1

CAS: 206052-03-1 Cat. No.: D344397 分子式: C₁₃H₂₃Br₂NO₃S 分子量: 433.2

グレード＆純度 Moligand™, ≥98%

Synonyms

11-Dodecenamide, 12,12-dibromo-N-(methylsulfonyl)-|12,12-Dibromo-N-(methylsulfonyl)-11-dodecenamide|dibromo-dodecenyl-methylsulfimide|12,12-dibromo-N-methylsulfonyldodec-11-enamide

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

DDMSは、哺乳類の腎臓で20-HETEを主に合成するCYP4A11（CYP450 4A2）酵素に対して約10倍の選択性を持つ、メカニズムに基づいた不可逆的阻害剤である。全麻酔ラットへのDDMS投与（10mg/kg）は、ノノエートのような一酸化窒素供与体によって誘発される血圧低下と血管拡張をほぼ消失させる。CYP4A11(cytochrome P450 4A)アイソフォームによるアラキドン酸からの20-HETEの生合成は、血管の恒常性、特に腎循環において重要な要素である。

仕様

同義語

11-Dodecenamide, 12,12-dibromo-N-(methylsulfonyl)- | 12,12-Dibromo-N-(methylsulfonyl)-11-dodecenamide | dibromo-dodecenyl-methylsulfimide | 12,12-dibromo-N-methylsulfonyldodec-11-enamide

仕様と純度

Moligand™, ≥98%

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

製品の性質

pKa

pKa: 4.69 (Predicted)

名前と識別子

カノニカル・スマイル

CS(=O)(=O)NC(=O)CCCCCCCCCC=C(Br)Br

IUPAC Name

12,12-dibromo-N-methylsulfonyldodec-11-enamide

InChIKey

BDCZFOHEQGRTBW-UHFFFAOYSA-N

INCHI

1S/C13H23Br2NO3S/c1-20(18,19)16-13(17)11-9-7-5-3-2-4-6-8-10-12(14)15/h10H,2-9,11H2,1H3,(H,16,17)

異性体SMILES

CS(=O)(=O)NC(=O)CCCCCCCCCC=C(Br)Br

分子量

433.2

Reaxy-Rn

9145215

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9145215&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids and derivatives
• Alternative Parents: Aminosulfonyl compounds Ketene acetals Vinyl bromides Carboxylic acids and derivatives Bromoalkenes Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Ketene acetal or derivatives - Carboxylic acid derivative - Vinyl bromide - Vinyl halide - Haloalkene - Bromoalkene - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as organosulfonic acids and derivatives. These are compounds containing a sulfonic acid or derivative, with the general structure RS(=O)2X (R=alkyl, aryl; X=any heteroatom).
• 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water (0.5 mg/ml at 25.0° C), ethanol (~20 mg/ml), DMSO (~20 mg/ml), DMF (~20 mg/ml), and 1: 10 solution of DMF: PBS (pH 7.2) (0.5 mg/ml).
• 屈折率: n20D1.53 (Predicted)
• 分子量: 433.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 432.974 Da
• Monoisotopic Mass: 430.977 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 398.000
• 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