트란돌라프릴라트

Trandolaprilat

HCID 5464097

기본 정보

CAS: 87679-71-8
표준 SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIKey: AHYHTSYNOHNUSH-HXFGRODQSA-N
분자식: C22H30N2O5
평균 분자량: 402.5 g/mol
단동위원소 질량: 402.21547206

개요

Trandolaprilat is a heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent, a drug metabolite and a human xenobiotic metabolite. It is a tertiary carboxamide, an organic heterobicyclic compound, a dicarboxylic acid, a dipeptide and a secondary amino compound.

이름 및 식별자

우선 이름: Trandolaprilat
IUPAC: (2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
현지명: 트란돌라프릴라트
영어명: Trandolaprilat
분자식: C22H30N2O5
분자량: 402.48

이름 및 동의어

Trandolaprilat87679-71-8Trandolaprilatetrandolapril diacidTrandolaprilatumRR6866VL0ORU-44403RU 44403CHEBI:141521(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid(2S,3aR,7aS)-1-((2S)-2-(((2S)-1-hydroxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acidRefChem:57067

이름 더 보기

트란돌라프릴라트Trandolaprilat MonohydrateRU-44404trandolapril impurity ETrandolaprilat USP/EP/BPTrentopril EP Impurity ETrandolaprilate Monohydrate

(2S,3aR,7aS)-1-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)propanoyl)-octahydro-1H-indole-2-carboxylic acid817-186-1Trandolaprilat [INN](2S,3aR,7aS)-1-((S)-N-((S)-1-Carboxy-3-phenylpropyl)alanyl)hexahydro-2-indolinecarboxylic acid(2S,3aR,7aS)-1-((S)-2-(((S)-1-Carboxy-3-phenylpropyl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acidTrandolapril EP Impurity EUNII-RR6866VL0OTrandolaprilate [INN-French]

데이터베이스 식별자

CAS: 87679-71-8
PubChem CID: 5464097
DTXSID: DTXSID101024709
ChEMBL: CHEMBL1201387
ChEBI: CHEBI:141521
UNII: RR6866VL0O
EC Number: 817-186-1
Nikkaji: J508.298F

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 107 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 6
회전 가능 결합 수: 8
무거운 원자 수: 29
형식 전하: 0
복잡도: 604

물리화학적 성질

녹는점: 132 · 132-134°C
끓는 점: 640.5 · 640.5±55.0 °C(Predicted)
밀도: 1.247 · 1.247±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C Freezer
용해도: DMSO (약간 용해됨), 메탄올(약간 용해됨,가열, 초음파 처리)
물리적 상태: 고체
산도 계수 (pKa): 2.2 · 2.20±0.10(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 의약품(소분자)
InChIKey: AHYHTSYNOHNUSH-HXFGRODQSA-N
SMILES: N1(C(=O)[C@@H](N[C@H](C(O)=O)CCC2=CC=CC=C2)C)[C@]2([H])[C@]([H])(CCCC2)C[C@H]1C(O)=O

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesRepr. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 29339900
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

FDA Pharmacological Classification · 5건

RR6866VL0O

TRANDOLAPRILAT

Established Pharmacologic Class [EPC] - Angiotensin Converting Enzyme Inhibitor

Mechanisms of Action [MoA] - Angiotensin-converting Enzyme Inhibitors

Trandolaprilat is an Angiotensin Converting Enzyme Inhibitor. The mechanism of action of trandolaprilat is as an Angiotensin-converting Enzyme Inhibitor.

Tissue LocationsKidney

Cellular LocationsCytoplasm

Metabolite PathwaysTrandolapril Action Pathway

응용 분야

용도Trandolaprilat (Trandolapril EP Impurity E) is a metabolite of Trandolapril (T713500), an antihypertensive. Angiotensin converting enzyme (ACE) inhibitor.