기본 정보
- CAS
81872-10-8- 표준 SMILES
C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O- InChIKey
IAIDUHCBNLFXEF-MNEFBYGVSA-N- 분자식
- C22H23NO4S2
- 평균 분자량
- 429.6 g/mol
- 단동위원소 질량
- 429.10685056
개요
Zofenopril is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a vasodilator agent, an anticonvulsant, a prodrug, an apoptosis inhibitor and a cardioprotective agent. It is a N-acyl-L-amino acid, an aryl sulfide, a thioester and a L-proline derivative. It is a conjugate acid of a zofenopril(1-).
이름 및 식별자
- 우선 이름
- Zofenopril
- IUPAC
- (2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
- 현지명
- 1-나프탈렌아세트산
- 영어명
- Zofenopril
- 분자식
- C22H23NO4S2
- 분자량
- 429.55
이름 및 동의어
Zofenopril81872-10-8ZofenoprilumZofenilDTXSID0046640290ZY759PISQ-26900CHEBI:78539DTXCID50153934L-Proline, 1-(3-(benzoylthio)-2-methyl-1-oxopropyl)-4-(phenylthio)-, (1(R*),2alpha,4alpha)-(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acidZofil
이름 더 보기
NAANAPHTHALENEACETIC ACIDNAA(R)NAA(TM)ALPHA-NAAROOTONE(R)FRUIT FAX(R)Zofenopril-d5AKOS AU36-M588
(2S,4S)-1-((2S)-3-(benzoylsulfanyl)-2-methylpropanoyl)-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid(2S,4S)-1-((2S)-3-(benzoylsulfanyl)-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid(2S,4S)-1-[(2S)-3-(benzoylsulfanyl)-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acidRefChem:196203C09AA15(2S,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acidCHEMBL331378Zofenopril (INN)
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 125 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 587
실험 및 물리화학적 성질
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Antihypertensives
물리화학적 성질
- 녹는점
- 129 · 129-131.5 °C(lit.)
- 끓는 점
- 646.3 · 646.3±55.0 °C(Predicted)
- 밀도
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 5 mg/mL · DMSO: 5 mg/mL (11.64 mM)
- 산도 계수 (pKa)
- 1 · pK1:4.236 (25°C)
- 물리적 상태
- 수정 같은
- 색상
- 연노랑
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- rtecs
- QJ0875000
- risk_code
- 22-37/38-41
- hazard_code
- Xn,Xi
- safety_code
- 23-24/25
- 위험 등급
- IRRITANT
화학 및 산업
약리 정보
ATC Code
C09BA15
C - Cardiovascular system
QC - Cardiovascular system
MeSH Pharmacological Classification
A class of drugs whose main indications are the treatment of hypertension and heart failure. They exert their hemodynamic effect mainly by inhibiting the renin-angiotensin system. They also modulate sympathetic nervous system activity and increase prostaglandin synthesis. They cause mainly vasodilation and mild natriuresis without affecting heart rate and contractility.
Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
응용 분야
용도Zofenopril-d5 is intended for use as an internal standard for the quantification of Zofenopril by GC- or LC-mass spectrometry.
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