ChemSpider 2D Image | ML-334 | C26H26N2O5

ML-334

  • Molecular FormulaC26H26N2O5
  • Average mass446.495 Da
  • Monoisotopic mass446.184174 Da
  • ChemSpider ID30815714

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R)-2-[[(1S)-1-[(1,3-dioxo-2-isoindolyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-oxomethyl]-1-cyclohexanecarboxylic acid
(1S,2R)-2-{[(1S)-1-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isochinolinyl]carbonyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,2R)-2-{[(1S)-1-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
1432500-66-7 [RN]
Acide (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]-3,4-dihydro-2(1H)-isoquinoléinyl]carbonyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[(1S)-1-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl]-, (1S,2R)- [ACD/Index Name]
ML-334
(1S,2R)-2-[[(1S )-1-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-3,4-dihydro-2(1H)-isoquinolinyl]carbonyl]-cyclohexanecarboxylic acid
(1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
[1432500-66-7] [RN]
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Inhibitor of Keap1- Nrf2 interaction Tocris Bioscience 5625
      Nrf2 Tocris Bioscience 5625
      Nrf2 activator; inhibits Nrf2/Keap1 interaction (Kd = 1 ?M). Promotes Nrf2 nuclear translocation and induces antioxidant response element (ARE) activity in vitro. Cell permeable. Tocris Bioscience 5625
      Nrf2 activator; inhibits Nrf2/Keap1 interaction (Kd = 1 muM). Promotes Nrf2 nuclear translocation and induces antioxidant response element (ARE) activity in vitro. Cell permeable. Tocris Bioscience 5625
      Signal Transduction Tocris Bioscience 5625
      Transcription Factors Tocris Bioscience 5625

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

Density: 1.4±0.1 g/cm3
Boiling Point: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 25.72
ACD/KOC (pH 5.5): 181.19
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.85
Polar Surface Area: 95 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 329.5±3.0 cm3

Click to predict properties on the Chemicalize site


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