ChemSpider 2D Image | (3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone | C34H49N5O6

(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

  • Molecular FormulaC34H49N5O6
  • Average mass623.783 Da
  • Monoisotopic mass623.368286 Da
  • ChemSpider ID23327938

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
(3S,6S,9S,15aR)-9-[(2R)-2-Butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10(3H,12H)-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-[(2R)-2-Butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-[(2R)-2-Butanyl]-6-[(1-méthoxy-1H-indol-3-yl)méthyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10(3H,12H)-tétrone [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, octahydro-6-[(1-methoxy-1H-indol-3-yl)methyl]-9-[(1R)-1-methylpropyl]-3-(6-oxooctyl)-, (3S,6S,9S,15aR)- [ACD/Index Name]
(3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
(3S,6S,9S,15aR)-9-[(2R)-butan-2-yl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
(6S,9S,12S,14aR)-6-((R)-sec-Butyl)-9-(1-methoxy-1H-indol-3-ylmethyl)-12-(6-oxo-octyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone
[183506-66-3] [RN]
1258003-94-9 [RN]
More...

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

UN 2811 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1384
      Deacetylases Tocris Bioscience 4846
      Enzymes Tocris Bioscience 4846
      Enzymes/Deacetylase/Histone deacetylase (HDAC) Hello Bio HB1384
      Histone Deacetylases Tocris Bioscience 4846
      Potent HDAC inhibitor Hello Bio HB1384
      Potent histone deacetylase (HDAC) inhibitor (IC<sub>50</sub> = 5 nM). Shows anti-protozoal, anti-angiogenic, anti-proliferative and anti-cancer actions. Hello Bio HB1384
      Potent histone deacetylase (HDAC) inhibitor (IC50 = 0.7 nM in an enzyme activity assay). Antiangiogenic and anti-invasive; blocks proliferation of human stomach and breast cancer cells. Induces apopto sis and autophagy in human oral squamous carcinoma cells. Tocris Bioscience 4846
      Potent histone deacetylase (HDAC) inhibitor (IC50 = 0.7 nM in an enzyme activity assay). Antiangiogenic and anti-invasive; blocks proliferation of human stomach and breast cancer cells. Induces apoptosis and autophagy in human oral squamous carcinoma cells. Tocris Bioscience 4846
      Potent histone deacetylase inhibitor Tocris Bioscience 4846

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 171.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.28
ACD/KOC (pH 5.5): 654.41
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.28
ACD/KOC (pH 7.4): 654.41
Polar Surface Area: 139 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 489.8±7.0 cm3

Click to predict properties on the Chemicalize site


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