ChemSpider 2D Image | Aliskiren | C30H53N3O6

Aliskiren

  • Molecular FormulaC30H53N3O6
  • Average mass551.758 Da
  • Monoisotopic mass551.393433 Da
  • ChemSpider ID4591452
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamid [German] [ACD/IUPAC Name]
(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide [ACD/IUPAC Name]
(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-diméthyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-méthoxy-3-(3-méthoxypropoxy)benzyl]-8-méthylnonanamide [French] [ACD/IUPAC Name]
173334-57-1 [RN]
502FWN4Q32
7992
aliskirène [French] [INN]
aliskireno [Spanish] [INN]
aliskirenum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D03208 [DBID]
SPP 100 [DBID]
SPP100 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C09XA02 Wikidata Q414904
    • Chemical Class:

      A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. ChEBI CHEBI:601027
    • Bio Activity:

      Aliskiren(CGP 60536) is a direct renin inhibitor with IC50 of 1.5 nM. MedChem Express
      Aliskiren(CGP 60536) is a direct renin inhibitor with IC50 of 1.5 nM.; IC50 value: 1.5 nM [1]; Target: renin; in 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. MedChem Express HY-12176
      Aliskiren(CGP 60536) is a direct renin inhibitor with IC50 of 1.5 nM.;IC50 value: 1.5 nM [1];Target: renin;In 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 plasma renin activity and lowers blood pressure in sodium-depleted marmosets[3].Once-daily oral treatment with Aliskiren hemifumarate lowers blood pressure effectively, with a safety and tolerability profile, in patients with mild-to-moderate hypertension[4]. MedChem Express HY-12176
      Metabolism/Protease MedChem Express HY-12176
      Metabolism/Protease; MedChem Express HY-12176
      Renin MedChem Express HY-12176

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 748.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 406.4±32.9 °C
Index of Refraction: 1.514
Molar Refractivity: 155.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.01
Polar Surface Area: 146 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 517.0±3.0 cm3

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