ChemSpider 2D Image | A-740003 | C26H30N6O3

A-740003

  • Molecular FormulaC26H30N6O3
  • Average mass474.555 Da
  • Monoisotopic mass474.237946 Da
  • ChemSpider ID9526903

More details:

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

861393-28-4 [RN]
A-740003
Benzeneacetamide, N-[1-[[(1E)-(cyanoamino)(5-quinolinylamino)methylene]amino]-2,2-dimethylpropyl]-3,4-dimethoxy- [ACD/Index Name]
MFCD09970333
N-(1-{(E)-[(5-Chinolinylamino)(cyanamino)methylen]amino}-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(1-{(E)-[(Cyanoamino)(5-quinoléinylamino)méthylène]amino}-2,2-diméthylpropyl)-2-(3,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
N-(1-{(E)-[(Cyanoamino)(5-quinolinylamino)methylene]amino}-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
N-(1-{[(cyanoimino)(5-quinolinylamino) methyl] amino}-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide
N-{1-[N''-Cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
UNII:532OV6WA05
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      A-740003 is potent, selective and competitive P2X7 receptor antagonist (IC50 values are 18 and 40 nM for rat and human receptors respectively). MedChem Express http://www.medchemexpress.com/ku-0063794.html
      Ion Channels Tocris Bioscience 3701
      Ligand-gated Ion Channels Tocris Bioscience 3701
      Membrane Tranporter/Ion Channel; MedChem Express HY-50697
      P2X Receptor MedChem Express HY-50697
      P2X Receptors Tocris Bioscience 3701
      Potent and selective P2X7 antagonist Tocris Bioscience 3701
      Potent and selective P2X7 receptor antagonist (IC50 values are 18 and 40 nM for rat and human receptors respectively). Displays selectivity over a variety of P2X and P2Y receptors up to a concentratio n of 100 ?M. Reduces nociception in animal models of persistent neuropathic and inflammatory pain. Also reduces neuroblastoma tumor growth in mice. Tocris Bioscience 3701
      Potent and selective P2X7 receptor antagonist (IC50 values are 18 and 40 nM for rat and human receptors respectively). Displays selectivity over a variety of P2X and P2Y receptors up to a concentration of 100 ?M. Reduces nociception in animal models of persistent neuropathic and inflammatory pain. Also reduces neuroblastoma tumor growth in mice. Tocris Bioscience 3701
      Potent and selective P2X7 receptor antagonist (IC50 values are 18 and 40 nM for rat and human receptors respectively). Displays selectivity over a variety of P2X and P2Y receptors up to a concentration of 100 muM. Reduces nociception in animal models of persistent neuropathic and inflammatory pain. Also reduces neuroblastoma tumor growth in mice. Tocris Bioscience 3701

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 135.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 61.35
ACD/KOC (pH 5.5): 620.29
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.18
ACD/KOC (pH 7.4): 780.33
Polar Surface Area: 121 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 396.7±7.0 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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-016  (Modified Grain method)
    Subcooled liquid VP: 5.73E-013 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):  1.834
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  971.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -18.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6326
   Biowin2 (Non-Linear Model)     :   0.5998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5581  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3030
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5322
 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):  7.64E-011 Pa (5.73E-013 mm Hg)
  Log Koa (Koawin est  ): 22.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+004 
       Octanol/air (Koa) model:  3.17E+009 
   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 = 264.3660 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.130 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    :  2.158E+006
      Log Koc:  6.334 

 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 = 1.783 (BCF = 60.71)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.961E+017  hours   (1.65E+016 days)
    Half-Life from Model Lake : 4.321E+018  hours   (1.8E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       2.13e-008       0.971        1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.291           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

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