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]
246-182-7 [EINECS]
Apamin
MFCD00167944
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]
CD6899900
H-Cys1-Asn-Cys3-Lys-Ala-Pro-Glu-Thr-Ala-Leu-Cys11-Ala-Arg-Arg-Cys15-Gln-Gln-His-NH2

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

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

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1051]
      Ca2+-Activated Potassium Channels Tocris Bioscience 1652
      Ion Channels Tocris Bioscience 1652
      Ion channels/Voltage-gated ion channel/Potassium Channels/Calcium activated (K<sub>Ca</sub>) Hello Bio [HB1051]
      KCa2 channel blocker (small conductance) Tocris Bioscience 1652
      Potassium Channels Tocris Bioscience 1652
      Potent, selective K<sub>Ca</sub>2 channel subfamily inhibitor Hello Bio [HB1051]
      Potent, selective K<sub>Ca</sub>2 channel subfamily inhibitor (IC<sub>50</sub> values are 3.3 nM and 83 pM for hK<sub>Ca</sub>2.1 and rK<sub>Ca</sub>2.2 channels respectively). Found in the venom of Apis mellifera bee. Blood brain barrier permeable. Displays anti-inflammatory properties. Hello Bio [HB1051]
      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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