ChemSpider 2D Image | Apamin | C79H131N31O24S4

Apamin

  • Molecular FormulaC79H131N31O24S4
  • Average mass2027.339 Da
  • Monoisotopic mass2025.886597 Da
  • ChemSpider ID21169555
  • defined stereocentres - 19 of 19 defined stereocentres






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

24345-16-2 [RN]
Apamin
N2-{[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-Amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-(1-hydroxyethyl)-25-isobut yl-7,22,31-trimethyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.09,13]tetrapentacont-40-yl]carbony ;l}-L-glutaminyl-L-glutaminyl-L-histidinamid [German] [ACD/IUPAC Name]
N2-{[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-Amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-(1-hydroxyethyl)-25-isobut yl-7,22,31-trimethyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecaazatricyclo[26.16.10.09,13]tetrapentacont-40-yl]carbony ;l}-L-glutaminyl-L-glutaminyl-L-histidinamide [ACD/IUPAC Name]
N2-{[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-Amino-4-(4-aminobutyl)-47-(2-amino-2-oxoéthyl)-34,37-bis(3-carbamimidamidopropyl)-16-(2-carboxyéthyl)-19-(1-hydroxyéthyl)-25-isobut yl-7,22,31-triméthyl-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tétradécaoxo-42,43,52,53-tétrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tétradécaazatricyclo[26.16.10.09,13]tétrapentacont-40-yl]carbony ;l}-L-glutaminyl-L-glutaminyl-L-histidinamide [French] [ACD/IUPAC Name]
[24345-16-2]
246-182-7 [EINECS]
CD6899900
H-Cys1-Asn-Cys3-Lys-Ala-Pro-Glu-Thr-Ala-Leu-Cys11-Ala-Arg-Arg-Cys15-Gln-Gln-His-NH2
MFCD00167944

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

A1289_SIGMA [DBID]
A9459_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Ca2+-Activated Potassium Channels Tocris Bioscience 1652
      Ion Channels Tocris Bioscience 1652
      KCa2 channel blocker (small conductance) Tocris Bioscience 1652
      Potassium Channels Tocris Bioscience 1652
      Prototypical potent and highly selective inhibitor of the small-conductance Ca2+-activated K+-channel (KCa2, SK). Blocks medium after-hyperpolarization in vitro and is brain penetrant and convulsive i n vivo. Tocris Bioscience 1652
      Prototypical potent and highly selective inhibitor of the small-conductance Ca2+-activated K+-channel (KCa2, SK). Blocks medium after-hyperpolarization in vitro and is brain penetrant and convulsive in vivo. Tocris Bioscience 1652

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 491.2±0.5 cm3
#H bond acceptors: 55
#H bond donors: 39
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 3
ACD/LogP: -14.24
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 1022 Å2
Polarizability: 194.7±0.5 10-24cm3
Surface Tension: 77.5±7.0 dyne/cm
Molar Volume: 1238.9±7.0 cm3

Click to predict properties on the Chemicalize site





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