ChemSpider 2D Image | ML-209 | C25H31NO6

ML-209

  • Molecular FormulaC25H31NO6
  • Average mass441.517 Da
  • Monoisotopic mass441.215149 Da
  • ChemSpider ID29409504

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1334526-14-5 [RN]
1-Propanone, 3-(1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethyl-1-piperidinyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethyl-1-piperidinyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethyl-1-piperidinyl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-propanone [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-1-[(3R,5S)-3,5-diméthyl-1-pipéridinyl]-3-(2-hydroxy-4,6-diméthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
ML-209
(��)-ML 209
(?)-ML 209
(±)-ML 209
(±)-ML 209
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 5987
      Retinoic Acid-related Orphan Receptors Tocris Bioscience 5987
      RORgammat inverse agonist (IC50 = 460 nM). Suppresses Th17 cell differentiation and IL17A expression in vitro. Does not suppress transcription of RORalpha. Minimal activity displayed on ERalpha, LXRalpha and thyroid hormone receptors (IC50 values >4.4 muM). Tocris Bioscience 5987
      RORgammat inverse agonist (IC50 = 460 nM); suppresses Th17 cell differentiation and IL17A expression in vitro. Does not suppress transcription of RORalpha. Minimal activity displayed on ERalpha, LXRalpha and thyroid hormone receptors (IC50 values >4.4 muM). Tocris Bioscience 5987
      RORgammat inverse agonist; suppresses Th17 cell differentiation Tocris Bioscience 5987

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 350.7±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.94
ACD/KOC (pH 5.5): 2966.23
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.74
ACD/KOC (pH 7.4): 2899.50
Polar Surface Area: 77 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 367.4±3.0 cm3

Click to predict properties on the Chemicalize site


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