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 ID64849065

  • defined stereocentres - 7 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]
Echinomycin [Wiki]
JW5250000
Quinomycin A |
Toxins, extracted from living sources, solid, n.o.s. (Echinomycin)

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

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

    • Bio Activity:

      HIF Tocris Bioscience 5520
      Highly potent and selective HIF-1alpha inhibitor 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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