ChemSpider 2D Image | Cobicistat | C40H53N7O5S2

Cobicistat

  • Molecular FormulaC40H53N7O5S2
  • Average mass776.023 Da
  • Monoisotopic mass775.354980 Da
  • ChemSpider ID25084912

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1,3-thiazol-5-yl)methyl N-[(2R,5R)-5-[(2S)-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl]carbamate
[(2R,5R)-5-{[(2S)-2-({[(2-Isopropyl-1,3-thiazol-4-yl)méthyl](méthyl)carbamoyl}amino)-4-(4-morpholinyl)butanoyl]amino}-1,6-diphényl-2-hexanyl]carbamate de 1,3-thiazol-5-ylméthyle [French] [ACD/IUPAC Name]
1,3-Thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(4-morpholinyl)butanoyl]amino}-1,6-diphenyl-2-hexanyl]carbamate [ACD/IUPAC Name]
1,3-Thiazol-5-ylmethyl-[(2R,5R)-5-{[(2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(4-morpholinyl)butanoyl]amino}-1,6-diphenyl-2-hexanyl]carbamat [German] [ACD/IUPAC Name]
1004316-88-4 [RN]
Carbamic acid, N-[(1R,4R)-4-[[(2S)-2-[[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]amino]-4-(4-morpholinyl)-1-oxobutyl]amino]-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl este r [ACD/Index Name]
Cobicistat [INN] [USAN] [Wiki]
Cobicistat [Spanish] [INN]
Cobicistat [French] [INN]
Cobicistatum [Latin] [INN]
More...

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

9266 [DBID]
GS 9350 [DBID]
GS-9350 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      V03AX03 Wikidata Q5138908

    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2<stereo>S</stereo>)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the amino group of 1,3-thiazol-5-ylmethyl [(2<stereo>R</stereo>,5<stereo>R</stereo>)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. ChEBI CHEBI:72291
      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}amino)-4-(morpholin-4-yl)butanoic acid with the ami no group of 1,3-thiazol-5-ylmethyl [(2R,5R)-5-amino-1,6-diphenylhexan-2-yl]carbamate. Acts as a pharmacoenhancer in treatment of HIV-1 by inhibiting P450 enzymes that metabolise other medications.. ChEBI CHEBI:72291

    • Bio Activity:

      Cobicistat (GS-9350) is a potent, and selective inhibitor of human cytochrome P450 3A (CYP3A) enzymes (Ki=939 nM). MedChem Express
      Cobicistat (GS-9350) is a potent, and selective inhibitor of human cytochrome P450 3A (CYP3A) enzymes (Ki=939 nM).; IC50 value: 939 nM (Ki) [1]; Target: CYP3A; Cobicistat is a novel cytochrome P450 3A4 (CYP3A4) inhibitor in advanced clinical evaluation for use as a pharmacoenhancer of antiretroviral drugs. MedChem Express HY-10493
      Cobicistat (GS-9350) is a potent, and selective inhibitor of human cytochrome P450 3A (CYP3A) enzymes (Ki=939 nM).;IC50 value: 939 nM (Ki) [1];Target: CYP3ACobicistat is a novel cytochrome P450 3A4 (CYP3A4) inhibitor in advanced clinical evaluation for use as a pharmacoenhancer of antiretroviral drugs. It lacks significant anti-HIV activity and is more selective than ritonavir in its enzyme inhibition. In addition, its water solubility may lend itself to coformulation with other drugs. Renal adverse effects and a considerable drug interaction potential limit its clinical utility and caution is required when using it. A fixed-dose combination product containing cobicistat in addition to elvitegravir, tenofovir and emtricitabine, and providing a one-pill, once-a-day, antiretroviral regimen was recently approved. MedChem Express HY-10493
      Cytochrome P450 MedChem Express HY-10493
      Metabolism/Protease MedChem Express HY-10493
      Metabolism/Protease; MedChem Express HY-10493

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 974.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.2±3.0 kJ/mol
Flash Point: 543.2±34.3 °C
Index of Refraction: 1.595
Molar Refractivity: 214.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 57.16
ACD/KOC (pH 5.5): 213.43
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1634.39
ACD/KOC (pH 7.4): 6102.60
Polar Surface Area: 195 Å2
Polarizability: 85.0±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 631.6±3.0 cm3

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