기본 정보
- CAS
123122-54-3- 표준 SMILES
COCCOC[C@H](CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O- InChIKey
ACZWIDANLCXHBM-HRCADAONSA-N- 분자식
- C20H33NO7
- 평균 분자량
- 399.5 g/mol
- 단동위원소 질량
- 399.22570239
개요
Candoxatrilat is a dicarboxylic acid monoamide obtained by formal condensation between the amino group of cis-4-aminocyclohexanecarboxylic acid and the cyclopentanecarboxylic acid group of 1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarboxylic acid. A potent inhibitor of neutral endopeptidase (NEP, neprilysin, EC 3.4.24.11), it is used as its 2,3-dihydro-1H-inden-5-yl ester prodrug in the treatment of chronic heart failure. It has a role as an EC 3.4.24.* (metalloendopeptidase) inhibitor. It is a dicarboxylic acid and a dicarboxylic acid monoamide.
이름 및 식별자
- 우선 이름
- Candoxatrilat
- IUPAC
- 4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
- 영어명
- Candoxatrilat
- 분자식
- C20H33NO7
- 분자량
- 399.481
이름 및 동의어
candoxatrilat123122-54-3candoxatrilateCandoxatril diacidUK-739677WU8BZ90THUK-73,967CHEMBL4344924-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acidcis-4-[({1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentyl}carbonyl)amino]cyclohexanecarboxylic acidUNII-7WU8BZ90THCandoxatrilat [USAN:INN:BAN]
이름 더 보기
U 73967Candoxatrilat (UK 73967)4α-[[[1-[(S)-2-Carboxy-3-(2-methoxyethoxy)propyl]cyclopentyl]carbonyl]amino]cyclohexane-1α-carboxylic acid(1s,4s)-4-{1-[(2S)-2-carboxy-2-[(2-methoxyethoxy)methyl]ethyl]cyclopentaneamido}cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 4-(((1-((2S)-2-carboxy-3-(2-methoxyethoxy)propyl)cyclopentyl)carbonyl)amino)-, cis-
(alphaS)-1-((cis-4-Carboxycyclohexyl)carbamoyl)-alpha-((2-methoxyethoxy)methyl)cyclopentanepropionic acid(alphaS)-1-[(cis-4-Carboxycyclohexyl)carbamoyl]-alpha-[(2-methoxyethoxy)methyl]cyclopentanepropionic acidU 73967; UK69578UK 73967UK 73,967CANDOXATRILAT [INN]Candoxatrilat (USAN/INN)CANDOXATRILAT [USAN]
데이터베이스 식별자
- CAS
123122-54-3- PubChem CID
- 443380
- DTXSID
DTXSID001014436- ChEMBL
CHEMBL434492- ChEBI
CHEBI:3354- UNII
- 7WU8BZ90TH
- Nikkaji
- J384.296G
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 122 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 537
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 108.5 · 108.5-109.1°
- 끓는 점
- 642.1 · 642.1±55.0 °C(Predicted)
- 밀도
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.32 · 4.32±0.11(Predicted)
화학 및 산업
응용 분야
용도Antihypertensive.
공급사5 곳
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
HANGZHOU CLAP TECHNOLOGY CO.,LTD86-571-88216897,88216896 13588875226 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
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