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Aliskiren hemifumarate

Aliskiren hemifumarate structure

CAS No:
173334-58-2
Formula:
C30H53N3O6.¹/2C4H4O4
Chemical Name:
Aliskiren hemifumarate
Synonyms:
Benzeneoctanamide,δ-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)-,(αS,γS,δS,ζS)-,(2E)-2-butenedioate (2:1);Benzeneoctanamide,δ-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)-,[αS-(αR*,γR*,δR*,ζR*)]-,(E)-2-butenedioate (2:1) (salt);Benzeneoctanamide,δ-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-γ-hydroxy-4-methoxy-3-(3-methoxypropoxy)-α,ζ-bis(1-methylethyl)-,(αS,γS,δS,ζS)-,(2E)-2-butenedioate (2:1) (salt);Aliskiren hemifumarate;Aliskiren fumarate
Categories:
Biochemical Engineering > Inhibitors

Description

Aliskiren hemifumarate(CGP 60536) is a direct renin inhibitor with IC50 of 1.5 nM.IC50 value: 1.5 nM [1]Target: reninin vitro: Aliskiren hemifumarate appears to bind to both the hydrophobic S1/S3-binding pocket and to a large, distinct subpocket that extends from the S3-binding site towards the hydrophobic core of renin. Oral bioavailability of Aliskiren hemifumarate is 2.4% in rats, 16% in marmosets and about 2.5% in humans [2].in vivo: Aliskiren hemifumarate (< 10 mg/kg, oral) inhibits

Aliskiren hemifumarate Basic Attributes

Molecular Weight：

551.75832

Exact Mass：

1218.80000

EC Number：

1308068-626-2

NSC Number：

759185

Characteristics

PSA：

366.86000

XLogP3：

9.88180

Melting Point：

108-115 °C

Storage Conditions：

Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Vapor Pressure：

1.59E-23mmHg at 25°C

Safety Information

GHS Classification：

|Danger|H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P260, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P314, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 12 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Aliskiren hemifumarate Use and Manufacturing

An orally active, synthetic nonpeptide renin inhibitor. Antihypertensive.

Computed Properties

Molecular Weight:667.8
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:21
Exact Mass:667.40439502
Monoisotopic Mass:667.40439502
Topological Polar Surface Area:221
Heavy Atom Count:47
Complexity:836
Defined Atom Stereocenter Count:4
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes

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