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Sacubitril Valsartan Sodium Hydrate

HCID 71449007
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
936623-90-4
표준 SMILES
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey
ZASXKEGREHRXDL-CAWNUZPDSA-H
분자식
C96H120N12Na6O21
평균 분자량
1,916 g/mol
단동위원소 질량
1,914.8077146

개요

Sacubitril Valsartan Sodium Hydrate is a combination of sacubitril and valsartan with natriuretic and anti-hypertensive properties. Upon administration, sacubitril is metabolized by esterases to its active metabolite, LBQ657 (sacubitrilat), which inhibits neprilysin, a neutral endopeptidase that cleaves natriuretic peptides such as atrial natriuretic peptide (ANP), brain natriuretic peptide (BNP), and c-type natriuretic peptide (CNP), as well as certain vasoconstricting peptides including as angiotensin I and II, and endothelin-1. Inhibition of neprilysin leads to increased concentrations of endogenous natriuretic peptides, which function to activate downstream receptors that promote vasodilation, natriuresis and diuresis, while simultaneously increasing the concentration of vasoconstricting peptides such as angiotensin II. Co-administration with valsartan, an angiotensin II receptor blocker, prevents the vasoconstrictive effects of neprilysin inhibition and promotes a decrease in vascular resistance and blood pressure.

이름 및 식별자

우선 이름
Sacubitril Valsartan Sodium Hydrate
IUPAC
hexasodium;bis(4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate);bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate);pentahydrate
영어명
LCZ696
분자식
C48H58N6O8
분자량
847.03

이름 및 동의어

Entrestosacubitril valsartan sodium hydrateWB8FT61183RefChem:57030Sacubitril valsartan sodium hydrate (JAN)SACUBITRIL VALSARTAN SODIUM HYDRATE [JAN]Entresto (TN)UNII-WB8FT61183EX-A2849AC-29037D10226VALSARTAN AHU-377 SODIUM HEMIPENTAHYDRATE
이름 더 보기
LZC696Valsartan/sacubitrilSacubitril Valsartan (LCZ696)Valsartan/Sacubitril (1:1)LCZ696(Sacubitril/Valsartan)Sacubitril mixture with ValsartanSacubitril/Valsartan Trisodium Salt[(C24H29N5O3).(C24H29NO5).2.5(H2O).3Na]
Q272925463-(1-Biphenyl-4-ylmethyl-3-ethoxycarbonyl-1-butylcarbamoyl)propionate-3'-methyl-2'-(pentanoyl(2'-(tetrazol-5-ylate)biphenyl-4'-ylmethyl)amino)butyratehexasodium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]amino]butanoate;pentahydrateTrisodium (3-(1-biphenyl-4-ylmethyl-3-ethoxycarbonyl-1-butylcarbamoyl)propionate-3'-methyl-2'-(pentanoyl(2'-(tetrazol-5-ylate)biphenyl-4'-ylmethyl)amino)butyrate) hemipentahydrate

물성

구조 계산 물성

극성 표면적
396 Ų
수소 결합 공여자 수
7
수소 결합 수용자 수
29
회전 가능 결합 수
40
무거운 원자 수
135
형식 전하
0
복잡도
1,140

실험 및 물리화학적 성질

Human DrugsEMA approved medicines: Human medicine

물리화학적 성질

저장 조건
-20 °C · Store at -20°C
용해도
45.05 mg/mL · ≥45.05 mg/mL in DMSO; ≥11.28 mg/mL in H2O; ≥28.5 mg/mL in EtOH
물리적 상태
고체
색상
White to light yellow
InChIKey
XTKIDERFOUYBDE-NOFROVMTNA-N
SMILES
C(C1C=CC(C2C=CC=CC=2C2=NN=NN2)=CC=1)N(C(=O)CCCC)[C@H](C(=O)O)C(C)C.C(C1C=CC(C2C=CC=CC=2)=CC=1)[C@@H](NC(=O)CCC(=O)O)C[C@@H](C)C(=O)OCC |&1:25,45,55,r|

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302+H312 (50%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]

P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P317, P318, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1B (50%)

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationAgents that antagonize ANGIOTENSIN RECEPTORS. Many drugs in this class specifically target the ANGIOTENSIN TYPE 1 RECEPTOR.
응용 분야 · 1건

개요LCZ696 is a dual angiotensin II receptor antagonist and neprilysin inhibitor that is a combination of the nonpeptide angiotensin II receptor antagonist valsartan and AHU377 , a prodrug of LBQ657 , which is an inhibitor of the zinc metallopeptidase neprilysin., LCZ696 (2-60 mg/kg) induces a dose-dependent decrease in mean arterial pressure in rats expressing human renin and angiotensinogen, a double-transgenic model for angiotensin II-dependent hypertension. Formulations containing LCZ696 are under clinical investigation for the treatment of mild to moderate hypertension and chronic heart failure.

공급사100 곳

上海波以尔化工有限公司[email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
常州市淇奥化工有限公司0519-85607258 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海格物致知医药科技有限公司21-21-54301573 13917723525 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
MedChemexpress LLC

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데이터베이스 식별자

CAS
936623-90-4
PubChem CID
71449007
UNII
WB8FT61183
EC Number
810-144-3
021-58955995 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
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