ChemSpider 2D Image | MLI-2 | C21H25N5O2

MLI-2

  • Molecular FormulaC21H25N5O2
  • Average mass379.456 Da
  • Monoisotopic mass379.200836 Da
  • ChemSpider ID58170307

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1627091-47-7 [RN]
1H-Indazole, 3-[6-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-4-pyrimidinyl]-5-[(1-methylcyclopropyl)oxy]- [ACD/Index Name]
3-{6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-pyrimidinyl}-5-[(1-methylcyclopropyl)oxy]-1H-indazol [German] [ACD/IUPAC Name]
3-{6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-4-pyrimidinyl}-5-[(1-methylcyclopropyl)oxy]-1H-indazole [ACD/IUPAC Name]
3-{6-[(2R,6S)-2,6-Diméthyl-4-morpholinyl]-4-pyrimidinyl}-5-[(1-méthylcyclopropyl)oxy]-1H-indazole [French] [ACD/IUPAC Name]
3-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-5-(1-methylcyclopropoxy)-1H-indazole
MLI-2
(2{r},6{s})-2,6-Dimethyl-4-[6-[5-(1-Methylcyclopropyl)oxy-1~{h}-Indazol-3-Yl]pyrimidin-4-Yl]morpholine
[1627091-47-7] [RN]
A1N
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of indazoles that is 1<element>H</element>-indazole that is substituted at position 3 by a 6-(<stereo>cis</stereo>-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). ChEBI CHEBI:132484
      A member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). ChEBI CHEBI:132484

    • Bio Activity:

      Enzymes Tocris Bioscience 5756
      Kinases Tocris Bioscience 5756
      LRRK2 Tocris Bioscience 5756
      Potent and selective LRRK2 inhibitor Tocris Bioscience 5756
      Potent and selective LRRK2 inhibitor (IC50 = 0.76-3.4 nM depending on assay). Exhibits >295-fold selectivity for over 300 kinases and a diverse panel of receptors and ion channels. Centrally bioavailable and active in vivo. Tocris Bioscience 5756

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 271.07
ACD/KOC (pH 5.5): 1907.94
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 276.85
ACD/KOC (pH 7.4): 1948.57
Polar Surface Area: 76 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 301.8±3.0 cm3

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