ChemSpider 2D Image | PEAQX | C17H17BrN3O5P

PEAQX

  • Molecular FormulaC17H17BrN3O5P
  • Average mass454.212 Da
  • Monoisotopic mass453.008911 Da
  • ChemSpider ID8044242

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

({[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl)phosphonic acid
[{[(1S)-1-(4-Bromophenyl)ethyl]amino}(2,3-dioxo-1,2,3,4-tetrahydro-5-quinoxalinyl)methyl]phosphonic acid [ACD/IUPAC Name]
[{[(1S)-1-(4-Bromphenyl)ethyl]amino}(2,3-dioxo-1,2,3,4-tetrahydro-5-chinoxalinyl)methyl]phosphonsäure [German] [ACD/IUPAC Name]
459836-30-7 [RN]
Acide [{[(1S)-1-(4-bromophényl)éthyl]amino}(2,3-dioxo-1,2,3,4-tétrahydro-5-quinoxalinyl)méthyl]phosphonique [French] [ACD/IUPAC Name]
NVP-AAM077
PEAQX [Wiki]
Phosphonic acid, [[[(1S)-1-(4-bromophenyl)ethyl]amino](1,2,3,4-tetrahydro-2,3-dioxo-5-quinoxalinyl)methyl]- [ACD/Index Name]
((((S)-1-(4-Bromophenyl)ethyl)amino)(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl)phosphonic acid
[[(S)-1-(4-Bromo-phenyl)-ethylamino]-(2,3-dioxo-1,2,3,4-tetrahydro-quinoxalin-5-yl)-methyl]-phosphonic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Membrane Tranporter/Ion Channel MedChem Express HY-12294
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-12294
      NMDA Receptor MedChem Express HY-12294
      PEAQX(NVP-AAM 077) is a potent and orally active NMDA antagonist with a 15-fold preference for human NMDA receptors with the 1A/2A(IC50=270 nM), rather than 1A/2B(29,600 nM). MedChem Express
      PEAQX(NVP-AAM 077) is a potent and orally active NMDA antagonist with a 15-fold preference for human NMDA receptors with the 1A/2A(IC50=270 nM), rather than 1A/2B(29,600 nM).; IC50 value: 270 nM(hNMDA A1/A2) [1]; Target: NR2A antagonist; in vitro: PEAQX has a high binding affinity for NMDA receptors (IC50=8 nM), and a functional preference in excess of 100-fold for hNMDA 1A/2A (IC50=of 270 nM) over 1A/2B receptors (IC50=29,600 nM) [1].; in vivo: PEAQX is practically inactive in Xenopus oocytes expressing hNMDA 1A/2B receptors, displays an ED50 value of 23 mg/kg in the MES test [1]. MedChem Express HY-12294
      PEAQX(NVP-AAM 077) is a potent and orally active NMDA antagonist with a 15-fold preference for human NMDA receptors with the 1A/2A(IC50=270 nM), rather than 1A/2B(29,600 nM).;IC50 value: 270 nM(hNMDA A1/A2) [1];Target: NR2A antagonist;In vitro: PEAQX has a high binding affinity for NMDA receptors (IC50=8 nM), and a functional preference in excess of 100-fold for hNMDA 1A/2A (IC50=of 270 nM) over 1A/2B receptors (IC50=29,600 nM) [1].;In vivo: PEAQX is practically inactive in Xenopus oocytes expressing hNMDA 1A/2B receptors, displays an ED50 value of 23 mg/kg in the MES test [1]. Sprague-Dawley rats were treated on PN7, PN9, and PN11 with PCP (10 mg/kg), PEAQX (NR2A-preferring antagonist; 10, 20, or 40 mg/kg), or ifenprodil (selective NR2B antagonist; 1, 5, or 10 mg/kg) and sacrificed for measurement of caspase-3 activity (an index of apoptosis) or allowed to age and tested for locomotor sensitization to PCP challenge on PN28-PN35. PCP or PEAQX on PN7, PN9, and PN11 markedly elevate MedChem Express HY-12294

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 277.0±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) =  1.27

 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):  116.3
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21057 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.114E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -23.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9951
   Biowin2 (Non-Linear Model)     :   0.7979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9754  (months      )
   Biowin4 (Primary Survey Model) :   3.4930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1474
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8038
 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  ): 25.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  2.88E+012 
   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 = 266.8143 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.863 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    :  11.31
      Log Koc:  1.053 

 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 = 0.275 (BCF = 1.882)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.216E+022  hours   (1.34E+021 days)
    Half-Life from Model Lake : 3.508E+023  hours   (1.462E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.29e-015       0.962        1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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