ChemSpider 2D Image | N,N'-[(1S,4S,7R,11S,14R,17S,20R,24S)-11,24-Diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosane -7,20-diyl]di(2-quinoxalinecarboxamide) | C51H64N12O12S2

N,N'-[(1S,4S,7R,11S,14R,17S,20R,24S)-11,24-Diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosane -7,20-diyl]di(2-quinoxalinecarboxamide)

  • Molecular FormulaC51H64N12O12S2
  • Average mass1101.257 Da
  • Monoisotopic mass1100.420776 Da
  • ChemSpider ID35517715

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

2-Quinoxalinecarboxamide, N,N'-[(1S,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-11,24-bis(1-methylethyl)-27-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexa azabicyclo[12.12.3]nonacosane-7,20-diyl]bis- [ACD/Index Name]
N,N'-[(1S,4S,7R,11S,14R,17S,20R,24S)-11,24-Diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan- 7,20-diyl]di(2-chinoxalincarboxamid) [German] [ACD/IUPAC Name]
N,N'-[(1S,4S,7R,11S,14R,17S,20R,24S)-11,24-Diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosane -7,20-diyl]di(2-quinoxalinecarboxamide) [ACD/IUPAC Name]
N,N'-[(1S,4S,7R,11S,14R,17S,20R,24S)-11,24-Diisopropyl-2,4,12,15,17,25-hexaméthyl-27-(méthylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosane -7,20-diyl]di(2-quinoxalinecarboxamide) [French] [ACD/IUPAC Name]
[512-64-1] [RN]
512-64-1 [RN]
79127-35-8 [RN]
Echinomycin [Wiki]
ECHINOSPORIN
JW5250000
More...

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

UN3462 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Antibiotic. Cell cycle inhibitor at the G(2)/M phase. Antitumor compound. Apoptosis inducer. Hello Bio HB3882
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3882
      Cell Biology Tocris Bioscience 5520
      Cell process/Apoptosis & cell cycle Hello Bio HB3882
      G(2)/M phase cell cycle inhibitor Hello Bio HB3882
      Highly potent and selective HIF-1? inhibitor Tocris Bioscience 5520
      Highly potent and selective HIF-1? inhibitor (IC50 = 29.4 pM). Selectively inhibits HIF-1 binding to the VEGF promoter without affecting the binding of AP-1 or NF-?B. Inhibits colony formation of canc er stem cells (CSC) with a 100-fold selectivity over normal hematopoietic progenitor cells. Eradicates mouse lymphomas and human AML xenografts by eliminating CSCs. Tocris Bioscience 5520
      Highly potent and selective HIF-1? inhibitor (IC50 = 29.4 pM). Selectively inhibits HIF-1 binding to the VEGF promoter without affecting the binding of AP-1 or NF-?B. Inhibits colony formation of cancer stem cells (CSC) with a 100-fold selectivity over normal hematopoietic progenitor cells. Eradicates mouse lymphomas and human AML xenografts by eliminating CSCs. Tocris Bioscience 5520
      Highly potent and selective HIF-1alpha inhibitor (IC50 = 29.4 pM). Selectively inhibits HIF-1 binding to the VEGF promoter without affecting the binding of AP-1 or NF-kappaB. Inhibits colony formation of cancer stem cells (CSC) with a 100-fold selectivity over normal hematopoietic progenitor cells. Eradicates mouse lymphomas and human AML xenografts by eliminating CSCs. Tocris Bioscience 5520
      Signal Transduction Tocris Bioscience 5520
      Transcription Factors Tocris Bioscience 5520

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1427.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 219.0±3.0 kJ/mol
Flash Point: 817.0±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 286.3±0.4 cm3
#H bond acceptors: 24
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.67
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.21
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.89
Polar Surface Area: 352 Å2
Polarizability: 113.5±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 780.3±5.0 cm3

Click to predict properties on the Chemicalize site


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