기본 정보
- CAS
167305-00-2- 표준 SMILES
O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1- InChIKey
LVRLSYPNFFBYCZ-VGWMRTNUSA-N- 분자식
- C19H24N2O4S2
- 평균 분자량
- 408.5 g/mol
- 단동위원소 질량
- 408.1177496
개요
Omapatrilat is a dipeptide.
이름 및 식별자
- 우선 이름
- Omapatrilat
- IUPAC
- (4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
- 현지명
- 오마파트릴랏
- 영어명
- OMAPATRILAT
- 분자식
- C19H24N2O4S2
- 분자량
- 408.53
이름 및 동의어
Omapatrilat167305-00-2BMS-186716VanlevOmapatrilateBMS-186716-0136NLI90E7TDTXSID80168273(4S,7S,10aS)-Octahydro-4-((S)-alpha-mercaptohydrocinnamamido)-5-oxo-7H-pyrido(2,1-b)(1,3)thiazepine-7-carboxylic acidoctahydro-4-((2-mercapto-1-oxo-3-phenylpropyl)amino)-5-oxo-7H-pyrido(2,1-b)(1,3)thiazepine-7-carboxylic acidomapatrilatum(4S,7S,10aS)-Octahydro-4-[(S)-alpha-mercaptohydrocinnamamido]-5-oxo-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
이름 더 보기
오마파트릴랏BMS 186716-01OMAPATRILAT/VANLEVOmapatrilat (BMS-186716)Omapatrilat >=98% (HPLC)7H-Pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid, octahydro-4-[[(2S)-2-mercapto-1-oxo-3-phenylpropyl]amino]-5-oxo-, (4S,7S,10aS)-
RefChem:856761DTXCID4090764(4S,7S,10aS)-5-oxo-4-((2S)-3-phenyl-2-sulfanylpropanamido)-octahydro-2H-pyrido(2,1-b)(1,3)thiazepine-7-carboxylic acidBms 186716(4S,7S,10aS)-5-oxo-4-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acidCHEMBL289556(4S,7S,10aS)-4-((S)-2-mercapto-3-phenylpropanamido)-5-oxooctahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid(4S,7S,10aS)-4-((S)-2-Mercapto-3-phenylpropanamido)-5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 113 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 568
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 218 · 218-220°
- 끓는 점
- 724.2 · 724.2±60.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 30 mg/ml · DMSO: 30 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 3.44 · 3.44±0.40(Predicted)
- 색상
- White to gray
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
약리 정보
Pharmacodynamics
Omapatrilat is used to treat hypertension. Vasopeptidase inhibitor that simultaneously inhibits angiotensin-converting enzyme (ACE) and neutral endopeptidase (NEP). Omapatrilat lowers blood pressure by inhibiting the action of the angiotensin converting enzyme (ACE), which causes blood vessels to constrict. But unlike other drugs, omapatrilat also inhibits another enzyme known as neutral endopeptidase (NEP), which helps blood vessels relax. Omapatrilat demonstrated greater reduction in blood pressure than the ACE inhibitor lisinopril in individuals with salt-sensitive hypertension who typically do not respond well to ACE inhibitors.
Mechanism of ActionOmapatrilat binds to both angiotensin converting enzyme and neutral endopeptidase. This results in a decrease renin-angiotensin-aldosterone production and increase natriuretic peptidase circulation.
Metabolism/MetabolitesHepatic
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.
A class of cardiovascular drugs indicated for hypertension and congestive heart failure that simultaneously inhibit both NEUTRAL ENDOPEPTIDASE and ANGIOTENSIN CONVERTING ENZYME. They increase the availability of NATRIURETIC PEPTIDES and BRADYKININ and inhibit production of ANGIOTENSIN II.
Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES).
Absorption, Distribution and ExcretionThe absolute oral bioavailability of omapatrilat is 20% to 30% and the absorption is not affected by food intake.
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