ChemSpider 2D Image | Indinavir | C36H47N5O4

Indinavir

  • Molecular FormulaC36H47N5O4
  • Average mass613.789 Da
  • Monoisotopic mass613.362793 Da
  • ChemSpider ID4515036
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(3-pyridinylmethyl)-2-piperazincarboxamid [German] [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-4-(3-pyridinylmethyl)-2-piperazinecarboxamide [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]amino}-5-oxopentyl]-N-(2-méthyl-2-propanyl)-4-(3-pyridinylméthyl)-2-pipérazinecarboxamide [French] [ACD/IUPAC Name]
(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (non-preferred name)
(2S)-1-[(2S,4R,5E)-4-Benzyl-2,5-dihydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}pentyl]-N-(2-methyl-2-propanyl)-4-(3-pyridinylmethyl)-2-piperazincarboximidsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-1-[(2S,4R,5E)-4-Benzyl-2,5-dihydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]imino}pentyl]-N-(2-methyl-2-propanyl)-4-(3-pyridinylmethyl)-2-piperazinecarboximidic acid (non-preferred name) [ACD/IUPAC Name]
150378-17-9 [RN]
7444
9MG78X43ZT
Acide (2S)-1-[(2S,4R,5E)-4-benzyl-2,5-dihydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]imino}pentyl]-N-(2-méthyl-2-propanyl)-4-(3-pyridinylméthyl)-2-pipérazinecarboximidique (non-preferred na me) [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS005824 [DBID]
AIDS-005824 [DBID]
AIDS335083 [DBID]
AIDS-335083 [DBID]
C07051 [DBID]
CHEBI:5898 [DBID]
L 735524 [DBID]
L-735524 [DBID]
MK 639 [DBID]
MK-639 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099281
      J05AE02 Wikidata Q425490
    • Drug Status:

      approved BIONET-Key Organics KS-5060
    • Bio Activity:

      Anti-infection MedChem Express HY-B0689
      Anti-infection; Metabolism/Protease; MedChem Express HY-B0689
      HIV MedChem Express HY-B0689
      HIV HIV Protease MedChem Express HY-B0689
      Indinavir(MK-639; L735524) is a potent and specific HIV protease inhibitor that appears to have good oral bioavailability. MedChem Express
      Indinavir(MK-639; L735524) is a potent and specific HIV protease inhibitor that appears to have good oral bioavailability.; Target: HIV Protease; Indinavir(MK-639) is a protease inhibitor used as a component of highly active antiretroviral therapy (HAART) to treat HIV infection and AIDS.MK-639 appears to have significant dose-related antiviral activity and is well tolerated [1]. MedChem Express HY-B0689
      Indinavir(MK-639; L735524) is a potent and specific HIV protease inhibitor that appears to have good oral bioavailability.;Target: HIV Protease;Indinavir(MK-639) is a protease inhibitor used as a component of highly active antiretroviral therapy (HAART) to treat HIV infection and AIDS.MK-639 appears to have significant dose-related antiviral activity and is well tolerated [1]. Inhibition constants (K(i)) of the antiviral drug indinavir for the reaction catalyzed by the mutant enzymes were about threefold and 50-fold higher for PR(L24I) and PR(I50V), respectively, relative to PR and PR(G73S). The dimer dissociation constant (K(d)) was estimated to be approximately 20 nM for both PR(L24I) and PR(I50V), and below 5 nM for PR(G73S) and PR. Crystal structures of the mutants PR(L24I), PR(I50V) and PR(G73S) were determined in complexes with indinavir, or the p2/NC substrate analog at resolutions of 1.10-1.50 Angstrom [2]. MedChem Express HY-B0689

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

Density: 1.3±0.1 g/cm3
Boiling Point: 877.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 484.7±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 176.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 50.65
ACD/KOC (pH 5.5): 452.04
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.03
ACD/KOC (pH 7.4): 1053.30
Polar Surface Area: 118 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 491.0±5.0 cm3

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