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AHU-377 hemicalcium salt

CAT: 0607-B3267-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-B3267-100Size:100 mg
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Description
Potent neprilysin inhibitor
CAS Number
1369773-39-6
Purity
0.9978
Form
A solid
Solubility
≥17.9 mg/mL in DMSO; ≥2.43 mg/mL in EtOH with gentle warming and ultrasonic; ≥3.3 mg/mL in H2O with gentle warming and ultrasonic
Smiles
O=C(OCC)[C@@H](C)C[C@@H](NC(CCC([O-])=O)=O)CC1=CC=C(C2=CC=CC=C2)C=C1.[0.5Ca2+]
Molecular Formula
C24H28Ca0·5NO5
Molecular Weight
430.52
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Sacubitril calcium

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.

CAS Number1369773-39-6
PubChem CID92045585
IUPAC Namecalcium bis(4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate)
Molecular FormulaC48H56CaN2O10
Molecular Weight861.0
Topological Polar Surface Area191
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count22
Heavy Atom Count61
Formal Charge0
Complexity544
SMILES
CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].[Ca+2]
InChI
InChI=1S/2C24H29NO5.Ca/c2*1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h2*4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/q;;+2/p-2/t2*17-,21+;/m11./s1
InChIKey
DDLCKLBRBPYKQS-OXXXZDCLSA-L
Chemical Structure
2D Structure
2D structure of Sacubitril calcium
CAS: 1369773-39-6
CID: 92045585
Formula: C48H56CaN2O10
MW: 861.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight861.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count22
Exact Mass860.3560868
Monoisotopic Mass860.3560868
Topological Polar Surface Area191 Ų
Heavy Atom Count61
Formal Charge0
Complexity544
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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