イミダプリラート - モリガンド , Inhibitor of Angiotensin-converting enzyme, CAS No.89371-44-8, Inhibitor of Angiotensin-converting enzyme

CAS: 89371-44-8 Cat. No.: I353376 分子式: C₁₈H₂₃N₃O₆ 分子量: 377.39

GRADE & PURITY Moligand™, ≥95%

Synonyms

3-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid | 4-Imidazolidinecarboxylic acid, 3-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)-1-oxopropyl)-1-methyl-2-oxo-, (4S)- | Imidapril Diacid | (4S)-3-((2S)-2-[N-(

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

イミダプリラトは、アンジオテンシン変換酵素（ACE）の触媒活性を阻害する降圧剤である。これにより、アンジオテンシンIから強力な血管収縮物質であるアンジオテンシンIIへの変換が阻害される。

Specifications

同義語

3-[2-(1-Carboxy-3-phenyl-propylamino)-propionyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid | 4-Imidazolidinecarboxylic acid, 3-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)-1-oxopropyl)-1-methyl-2-oxo-, (4S)- | Imidapril Diacid | (4S)-3-((2S)-2-[N-(

仕様と純度

モリガンド

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

作用メカニズム

Inhibitor of Angiotensin-converting enzyme

純度

≥95%

製品の性質

• pKa: pKa: 2.17 (Predicted), pKa: 7.12 (Predicted)

名前と識別子

• カノニカル・スマイル: CC(C(=O)N1C(CN(C1=O)C)C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O
• IUPAC Name: (4S)-3-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
• InChIKey: VFAVNRVDTAPBNR-UBHSHLNASA-N
• INCHI: 1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,13-,14-/m0/s1
• 異性体SMILES: C[C@@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O
• 分子量: 377.39
• Reaxy-Rn: 38273011
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38273011&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-L-alpha-amino acids Alpha amino acid amides L-alpha-amino acids Aralkylamines N-acyl ureas Benzene and substituted derivatives Dicarboxylic acids and derivatives Imidazolidinones Dicarboximides Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid - Alpha-amino acid or derivatives - L-alpha-amino acid - N-acyl urea - Aralkylamine - Ureide - Imidazolidinone - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Dicarboximide - Imidazolidine - Urea - Amino acid - Amino acid or derivatives - Carbonic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide 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

関連ターゲット（人間）

ACE Tclin Angiotensin-converting enzyme (2 Activities)

Discover Target: ACE

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

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water, methanol, and DMSO.
• 屈折率: n20D1.59 (Predicted)
• 沸点（°C）: ~592.1° C at 760 mmHg (Predicted)
• 融点（°C）: >224° C
• 分子量: 377.400 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 377.159 Da
• Monoisotopic Mass: 377.159 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 590.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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