Sacubitril calcium
Grundinformationen
- CAS
1369773-39-6- Standard-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- Summenformel
- C48H56CaN2O10
- Durchschnittliche Molmasse
- 861 g/mol
- Monoisotopische Masse
- 860,3560868
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Sacubitril calcium
- IUPAC
- calcium bis(4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate)
- Englischer Name
- AHU-377 (heMicalciuM salt)
- Summenformel
- C48H56CaN2O10
- Molmasse
- 861.04364
Namen und Synonyme
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
Weitere Namen anzeigen
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
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 191 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 22
- Schwere Atome
- 61
- Formalladung
- 0
- Komplexität
- 544
Physikochemische Eigenschaften
- Schmelzpunkt
- 140 °C · >140°C (dec.)
- Dichte
- 1.24 g/cm3 · 1.24g/cm3 at 20℃
- Dampfdruck
- 0.001 Pa · 0.001Pa at 20℃
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- DMSO (Slightly, Heated), Methanol (Slightly)
- Aggregatzustand
- powder
- Farbe
- white to beige
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS ClassificationNot Classified
Gefahrenhinweise
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- WGK 3
- ridadr
- UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1
Chemie und Industrie
Anwendungen
VerwendenSacubitril 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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