ChemSpider 2D Image | Fanapanel | C14H15F3N3O6P

Fanapanel

  • Molecular FormulaC14H15F3N3O6P
  • Average mass409.254 Da
  • Monoisotopic mass409.065063 Da
  • ChemSpider ID181046

More details:

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

{[7-(4-Morpholinyl)-2,3-dioxo-6-(trifluormethyl)-3,4-dihydro-1(2H)-chinoxalinyl]methyl}phosphonsäure [German] [ACD/IUPAC Name]
{[7-(4-Morpholinyl)-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydro-1(2H)-quinoxalinyl]methyl}phosphonic acid [ACD/IUPAC Name]
{[7-(Morpholin-4-yl)-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid
161605-73-8 [RN]
Acide {[7-(4-morpholinyl)-2,3-dioxo-6-(trifluorométhyl)-3,4-dihydro-1(2H)-quinoxalinyl]méthyl}phosphonique [French] [ACD/IUPAC Name]
E3AP71EM0O
Fanapanel [INN]
Fanapanel [French] [INN]
Fanapanel [Spanish] [INN]
Fanapanelum [Latin] [INN]
More...

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

7759 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AMPAR MedChem Express HY-15069
      Competitive AMPA/kainate antagonist Tocris Bioscience 2345
      Competitive AMPA/kainate antagonist. In rat cortical membranes, displays high affinity for [3H]-AMPA (Ki = 120 nM) and [3H]-CNQX (Ki = 32 nM) binding sites and low affinity for kainate and NMDA channe l-associated binding sites (IC50 values range from 2.5 to 11 ?M). Inhibits currents induced by AMPA, kainate and NMDA with IC50 values of 21 nM, 27 nM, and > 1 ?M respectively. Displays anxiolytic, an ticonvulsant and muscle relaxant activity in vivo. Tocris Bioscience 2345
      Competitive AMPA/kainate antagonist. In rat cortical membranes, displays high affinity for [3H]-AMPA (Ki = 120 nM) and [3H]-CNQX (Ki = 32 nM) binding sites and low affinity for kainate and NMDA channel-associated binding sites (IC50 values range from 2.5 to 11 ?M). Inhibits currents induced by AMPA, kainate and NMDA with IC50 values of 21 nM, 27 nM, and > 1 ?M respectively. Displays anxiolytic, anticonvulsant and muscle relaxant activity in vivo. Tocris Bioscience 2345
      Competitive AMPA/kainate antagonist. In rat cortical membranes, displays high affinity for [3H]-AMPA (Ki = 120 nM) and [3H]-CNQX (Ki = 32 nM) binding sites and low affinity for kainate and NMDA channel-associated binding sites (IC50 values range from 2.5 to 11 muM). Inhibits currents induced by AMPA, kainate and NMDA with IC50 values of 21 nM, 27 nM, and > 1 muM respectively. Displays anxiolytic, anticonvulsant and muscle relaxant activity in vivo. Tocris Bioscience 2345
      Glutamate (Ionotropic) Receptors Tocris Bioscience 2345
      Ion Channels Tocris Bioscience 2345
      Ligand-gated Ion Channels Tocris Bioscience 2345
      Membrane Tranporter/Ion Channel MedChem Express HY-15069
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-15069
      ZK200775(Fanapanel; MPQX) is a highly selective AMPA/kainate antagonist with little activity against NMDA; have Ki values of 3.2 nM, 100 nM, and 8.5 ?M against quisqualate, kainate, and NMDA, respectively.; IC50 value: ; Target: AMPAR antagonist; in vitro: In the cortical slice preparation assay, ZK200775 gave Ki values of 3.2 nM, 100 nM, and 8.5 ?M against quisqualate, kainate, and NMDA, respectively. MedChem Express HY-15069

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: 1.564
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -3.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 253.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  460.3
       log Kow used: -0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.090E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -20.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1000
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4099  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1386
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2767
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 19.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.95E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.9284 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.610 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+019  hours   (6.98E+017 days)
    Half-Life from Model Lake : 1.828E+020  hours   (7.615E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14e-012       0.92         1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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