ChemSpider 2D Image | Ritonavir | C37H48N6O5S2

Ritonavir

  • Molecular FormulaC37H48N6O5S2
  • Average mass720.944 Da
  • Monoisotopic mass720.312744 Da
  • ChemSpider ID347980
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(1E,2S)-N-[(2S,4S,5S)-4-Hydroxy-5-{(E)-[hydroxy(1,3-thiazol-5-ylmethoxy)methylen]amino}-1,6-diphenyl-2-hexanyl]-2-[(E)-(hydroxy{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}methylen)amino]-3-me thylbutanimidsäure [German] [ACD/IUPAC Name]
(1E,2S)-N-[(2S,4S,5S)-4-Hydroxy-5-{(E)-[hydroxy(1,3-thiazol-5-ylmethoxy)methylene]amino}-1,6-diphenyl-2-hexanyl]-2-[(E)-(hydroxy{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}methylene)amino]-3- methylbutanimidic acid [ACD/IUPAC Name]
(2S,3S,5S)-5-[N-[N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]valinyl]amino]-2-[N-[(5-thiazolyl)methoxycarbonyl]amino]-1,6-diphenyl-3-hydroxyhexane
[(1S,2S,4S)-1-benzyl-2-hydroxy-4-({(2S)-3-méthyl-2-[(méthyl{[2-(1-méthyléthyl)-1,3-thiazol-4-yl]méthyl}carbamoyl)amino]butanoyl}amino)-5-phénylpentyl]carbamate de 1,3-thiazol-5-ylméthyle
[5S-(5R*,8R*,10R*,11R*)]-10-Hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-2,4,7,12-tetraazatridecan-13-oic acid 5-thiazolylmethyl ester
1,3-thiazol-5-ylmethyl [(1S,2S,4S)-1-benzyl-2-hydroxy-4-({(2S)-3-methyl-2-[(methyl{[2-(1-methylethyl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]butanoyl}amino)-5-phenylpentyl]carbamate
1,3-Thiazol-5-ylmethyl-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-({(2S)-3-methyl-2-[(methyl{[2-(1-methylethyl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]butanoyl}amino)-5-phenylpentyl]carbamat
155213-67-5 [RN]
7449
Acide (1E,2S)-N-[(2S,4S,5S)-4-hydroxy-5-{(E)-[hydroxy(1,3-thiazol-5-ylméthoxy)méthylène]amino}-1,6-diphényl-2-hexanyl]-2-[(E)-(hydroxy{[(2-isopropyl-1,3-thiazol-4-yl)méthyl](méthyl)amino}méthylène)ami no]-3-méthylbutanimidique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 84538 [DBID]
ABT 538 [DBID]
DRG 0244 [DBID]
A-84538 [DBID]
ABT-538 [DBID]
AIDS028478 [DBID]
AIDS-028478 [DBID]
C07240 [DBID]
D00427 [DBID]
DRG-0244 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      J05AE03 Wikidata Q422618
    • Target Organs:

      HIV Protease inhibitor TargetMol T1525
    • Chemical Class:

      An <stereo>L</stereo>-valine derivative that is an antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genoty pe 1 infection as well as cirrhosis of the liver. ChEBI CHEBI:45409
    • Drug Status:

      approved BIONET-Key Organics KS-5017
    • Bio Activity:

      Anti-infection MedChem Express HY-90001
      Anti-infection; Metabolism/Protease; MedChem Express HY-90001
      Antiviral agent; Zerenex Molecular [ZBioX-0086]
      Enzymes Tocris Bioscience 5856
      HIV MedChem Express HY-90001
      HIV HIV Protease MedChem Express HY-90001
      HIV Protease TargetMol T1525
      HIV-1 and HIV-2 protease inhibitor Tocris Bioscience 5856
      HIV-1 and HIV-2 protease inhibitor (EC50 values are 0.022-0.13 and 0.16 ?M, respectively). Blocks the metabolism of protease inhibitors by liver enzyme cytochrome P450-3A4 (CYP3A4). Orally bioavailable. Tocris Bioscience 5856
      HIV-1 and HIV-2 protease inhibitor (EC50 values are 0.022-0.13 and 0.16 muM, respectively). Blocks the metabolism of protease inhibitors by liver enzyme cytochrome P450-3A4 (CYP3A4). Orally bioavailable. Tocris Bioscience 5856
      Other Proteases Tocris Bioscience 5856
      Proteases Tocris Bioscience 5856
      Proteases/Proteasome; Microbiology & Virology TargetMol T1525
      Ritonavir is an inhibitor of HIV protease used to treat HIV infection and AIDS. MedChem Express
      Ritonavir is an inhibitor of HIV protease used to treat HIV infection and AIDS.; IC50 Value:; Target: HIV Protease; HIV; Ritonavir is an inhibitor of HIV protease used to treat HIV infection and AIDS. MedChem Express HY-90001
      Ritonavir is an inhibitor of HIV protease used to treat HIV infection and AIDS.;IC50 Value:;Target: HIV Protease; HIVRitonavir is an inhibitor of HIV protease used to treat HIV infection and AIDS. It is now rarely used for its own antiviral activity, but remains widely used as a booster of other protease inhibitors. More specifically, ritonavir is used to inhibit a particular liver enzyme that normally metabolizes protease inhibitors, cytochrome P450-3A4 (CYP3A4). The drug?s molecular structure inhibits CYP3A4, so a low dose can be used to enhance other protease inhibitors. This discovery has drastically reduced the adverse effects and improved the efficacy of PI?s and HAART. MedChem Express HY-90001

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

Density: 1.2±0.1 g/cm3
Boiling Point: 947.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.4±3.0 kJ/mol
Flash Point: 526.6±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 198.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4357.80
ACD/KOC (pH 5.5): 14000.30
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4363.16
ACD/KOC (pH 7.4): 14017.54
Polar Surface Area: 202 Å2
Polarizability: 78.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 581.7±3.0 cm3

Click to predict properties on the Chemicalize site





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