AHU-377(heMicalciuM염)
Sacubitril calcium
기본 정보
- CAS
1369773-39-6- 표준 SMILES
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-].[Ca+2]- InChIKey
DDLCKLBRBPYKQS-OXXXZDCLSA-L- 분자식
- C48H56CaN2O10
- 평균 분자량
- 861 g/mol
- 단동위원소 질량
- 860.3560868
개요
Sacubitril Calcium is the calcium alt form of sacubitril, a neprilysn (NEP) inhibitor prodrug with natriuretic activity. Upon administration, sacubitril is metabolized by esterases to its active metabolite, sacubitrilat, which inhibits NEP, 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. Additionally, sacubitrilat may inhibit NEP-mediated catabolism of certain peptide-based agents, thereby improving their in vivo stability and increasing tumor cell exposure.
이름 및 식별자
- 우선 이름
- Sacubitril calcium
- IUPAC
- calcium bis(4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate)
- 현지명
- AHU-377(heMicalciuM염)
- 영어명
- AHU-377 (heMicalciuM salt)
- 분자식
- C48H56CaN2O10
- 분자량
- 861.04364
이름 및 동의어
1369773-39-6Sacubitril calciumSacubitril hemicalcium saltAHU-377 calcium salt8F45HCQ47QUNII-8F45HCQ47Q4-(((2S,4R)-5-Ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl)amino)-4-oxobutanoic acid calcium salt,RefChem:180797AHU-377 hemicalcium saltcalcium 4-(((2S,4R)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoatecalcium;4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoateMFCD28137893
이름 더 보기
AHU-377(heMicalciuM염)Sacubitril hemicalciumSacubitril calcium salt(alpharLCZ696-1Sacubitril caSabatrol calciumAHU377 Calcium Salt
(1,1'-Biphenyl)-4-pentanoic acid, gamma-((3-carboxy-1-oxopropyl)amino)-alpha-methyl-, 4-ethyl ester, calcium salt (2:1), (alphaR,gammaS)-[1,1'-Biphenyl]-4-pentanoic acid, gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, 4-ethyl ester, calcium salt (2:1), (alphaR,gammaS)-AHU-377 HemicalciumAHU377 hemicalcium saltAHU-377 hemicalcium salt?orb1223330orb1303069SCHEMBL29490800
물성
구조 계산 물성
- 극성 표면적
- 191 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 61
- 형식 전하
- 0
- 복잡도
- 544
물리화학적 성질
- 녹는점
- 140 °C · >140°C (dec.)
- 밀도
- 1.24 g/cm3 · 1.24g/cm3 at 20℃
- 증기압
- 0.001 Pa · 0.001Pa at 20℃
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨)
- 물리적 상태
- 가루
- 색상
- 흰색에서 베이지색
- InChIKey
- DDLCKLBRBPYKQS-AGIGYYLVNA-L
- SMILES
- [Ca+2].N([C@@H](C[C@@H](C)C(=O)OCC)Cc3ccc(cc3)c4ccccc4)C(=O)CCC(=O)[O-].N([C@@H](C[C@@H](C)C(=O)OCC)Cc1ccc(cc1)c2ccccc2)C(=O)CCC(=O)[O-]
- LogP
- -0.66 · -0.66-2.9 at 20℃ and pH2-7
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS ClassificationNot Classified
유해성 정보
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- WGK 3
- ridadr
- UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도Sacubitril is an antihypertensive drug used in combination with valsartan. The combination drug, valsartan/sacubitril, known during trials as LCZ696 and marketed under the brand name, Entresto, is a treatment for heart failure.
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