モエキシプリル塩酸塩 - ≥98% , Angiotensin-converting enzyme inhibitor, CAS No.82586-52-5, Angiotensin-converting enzyme inhibitor

CAS: 82586-52-5 Cat. No.: M129328 分子式: C₂₇H₃₄N₂O₇·HCl 分子量: 535.03 EC番号: 617-363-1

GRADE & PURITY ≥98%

Synonyms

BM164604 | Tox21_112590 | D00623 | MOEXIPRIL HYDROCHLORIDE | NCGC00263546-01 | 3-イソキノリンカルボン酸, 1,2,3,4-テトラヒドロ-6、7-ジメトキシ-2-（2-（（1-（エトキシカルボニル）-3-フェニルプロピル）アミノ）-1-オキソプロピル）-，一塩酸塩，（3S-（2（R*（R*），3R*））-｜CI-925

Storage

2～8℃で保存

Shipped In

濡れた氷

概要

モエキシプリル塩酸塩は、IC50が0.041μMの強力な経口活性非スルフィドリル型アンジオテンシン変換酵素（ACE）阻害剤であり、高血圧症およびうっ血性心不全の治療に使用される。
モエキシプリル塩酸塩は強力な経口活性非スルフィドリル型アンジオテンシン変換酵素（ACE）阻害剤である。

Specifications

同義語

BM164604 | Tox21_112590 | D00623 | MOEXIPRIL HYDROCHLORIDE | NCGC00263546-01 | 3-イソキノリンカルボン酸, 1,2,3,4-テトラヒドロ-6、7-ジメトキシ-2-（2-（（1-（エトキシカルボニル）-3-フェニルプロピル）アミノ）-1-オキソプロピル）-，一塩酸塩，（3S-（2（R*（R*），3R*））-｜CI-925

仕様と純度

≥98%

生化学的・生理学的メカニズム

モキシプリルはACE阻害薬であり、降圧薬である。他のACE阻害薬とは異なり、QT間隔を延長し、トルサード・ド・ポアンツや心不全を引き起こす。

保管条件

2～8℃で保存

入荷

濡れた氷

アクションタイプ

INHIBITOR

作用メカニズム

Angiotensin-converting enzyme inhibitor

純度

≥98%

名前と識別子

パブケム・シド

504753680

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504753680

カノニカル・スマイル

CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC(=C(C=C3CC2C(=O)O)OC)OC.Cl

IUPAC Name

(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride

InChIKey

JXRAXHBVZQZSIC-JKVLGAQCSA-N

INCHI

1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1

異性体SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC.Cl

WGKドイツ

3

RTECS

NW7174500

分子量

535.03

Reaxy-Rn

7848414

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7848414&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 esters Alpha amino acid amides Tetrahydroisoquinolines Anisoles Alkyl aryl ethers Fatty acid esters Aralkylamines Dicarboxylic acids and derivatives Benzene and substituted derivatives Tertiary carboxylic acid amides Amino acids Carboxylic acid esters Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Hydrochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Alpha-amino acid ester - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - Fatty acid ester - Aralkylamine - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Tertiary carboxylic acid amide - Carboxylic acid ester - Amino acid - Amino acid or derivatives - Carboxamide group - Secondary aliphatic amine - Ether - Carboxylic acid - Azacycle - Secondary amine - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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）

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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: DMSO 20 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• 分子量: 535.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 534.213 Da
• Monoisotopic Mass: 534.213 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 742.000
• 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: 2

XLogP3