ChemSpider 2D Image | Bardoxolone methyl | C32H43NO4

Bardoxolone methyl

  • Molecular FormulaC32H43NO4
  • Average mass505.688 Da
  • Monoisotopic mass505.319214 Da
  • ChemSpider ID355161
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

218600-53-4 [RN]
2-Cyano-3,12-dioxooléana-1,9(11)-dién-28-oate de méthyle [French] [ACD/IUPAC Name]
Bardoxolone methyl [USAN] [Wiki]
Bardoxolone methyl ester
Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate [ACD/IUPAC Name]
Methyl-2-cyan-3,12-dioxooleana-1,9(11)-dien-28-oat [German] [ACD/IUPAC Name]
Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester [ACD/Index Name]
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-diketo-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid methyl ester
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid methyl ester
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-methyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 713200 [DBID]
RTA 402 [DBID]
NSC713200 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1772
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1772
      no pictogram Axon Medchem 1772
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1772
      Warning Axon Medchem 1772
    • Bio Activity:

      Bardoxolone methyl(RTA 402; NSC 713200) is the lead molecule in Reata's portfolio of Antioxidant Inflammation Modulators (AIMs). MedChem Express http://www.medchemexpress.com/cx-5461.html
      Bardoxolone methyl(RTA 402; NSC 713200) is the lead molecule in Reata's portfolio of Antioxidant Inflammation Modulators (AIMs). The AIMs are potent inducers of the transcription factor Nrf2.;IC50 value:;Target: Nrf2 Nrf2 is an an important biological target that controls the production of many of the body's antioxidant and detoxification enzymes. Because oxidative stress and inflammation occur throughout the course of chronic kidney disease (CKD) and are known to contribute to loss of kidney function, agents that activate the Nrf2 pathway in patients with CKD may provide a novel method for preserving or improving kidney function. Bardoxolone methyl is currently being investigated as a potential oral once-a-day treatment for CKD. MedChem Express HY-13324
      Keap1-Nrf2 MedChem Express HY-13324
      NF-KB; MedChem Express HY-13324

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 256.5±21.7 °C
Index of Refraction: 1.559
Molar Refractivity: 141.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 55028.50
ACD/KOC (pH 5.5): 86078.48
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 55028.50
ACD/KOC (pH 7.4): 86078.48
Polar Surface Area: 84 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 438.2±5.0 cm3

Click to predict properties on the Chemicalize site





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