Candesartan-d5 , CAS No.1189650-58-5

CAS: 1189650-58-5 Cat. No.: C648237 分子式: C₂₄H₁₅D₅N₆O₃ 分子量: 445.48

Synonyms

2-[(~2~H_5_)Ethyloxy]-1-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid | 1189650-58-5 | AKOS030228278 | DTXSID00661852 | 139481-59-7 (unlabeled) | Candesartan-d5 | 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Candesartan-d 5 is the deuterium labeled Candesartan. Candesartan is an angiotensin II receptor antagonist with IC50 of 0.26 nM.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

同義語

2-[(~2~H_5_)Ethyloxy]-1-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid | 1189650-58-5 | AKOS030228278 | DTXSID00661852 | 139481-59-7 (unlabeled) | Candesartan-d5 | 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4

生化学的・生理学的メカニズム

Candesartan-d 5 is the deuterium labeled Candesartan. Candesartan is an angiotensin II receptor antagonist with IC50 of 0.26 nM.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

ANTAGONIST

名前と識別子

カノニカル・スマイル

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

IUPAC Name

2-(1,1,2,2,2-pentadeuterioethoxy)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

InChIKey

HTQMVQVXFRQIKW-ZBJDZAJPSA-N

INCHI

1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/i1D3,2D2

異性体SMILES

[2H]C([2H])([2H])C([2H])([2H])OC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

代替CAS番号

1189650-58-5

分子量

445.48

Reaxy-Rn

9232176

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9232176&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives Benzimidazoles Alkyl aryl ethers N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - Benzimidazole - Alkyl aryl ether - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Vinylogous amide - Tetrazole - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

化学的性質と物理的性質

• 分子量: 445.500 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 445.191 Da
• Monoisotopic Mass: 445.191 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 660.000
• Isotope Atom Count: 5
• 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