ChemSpider 2D Image | Istradefylline | C20H24N4O4

Istradefylline

  • Molecular FormulaC20H24N4O4
  • Average mass384.429 Da
  • Monoisotopic mass384.179749 Da
  • ChemSpider ID4470574
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(E)-8-(3,4-dimethoxystyryl)-1,3-diethyl-7-methyl-1H-purine-2,6(3H,7H)-dione
(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methylxanthine
155270-99-8 [RN]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(3,4-dimethoxyphenyl)ethenyl)-7-methyl-, (E)-
1H-Purine-2,6-dione, 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-3,7-dihydro-7-methyl- [ACD/Index Name]
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione
8-[(E)-2-(3,4-Dimethoxyphenyl)vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(E)-2-(3,4-Dimethoxyphenyl)vinyl]-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(E)-2-(3,4-Diméthoxyphényl)vinyl]-1,3-diéthyl-7-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KW-6002 [DBID]
KW 6002 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1423
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1423
      no pictogram Axon Medchem 1423
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1423
      Warning Axon Medchem 1423
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 5147
      Adenosine A2A Receptors Tocris Bioscience 5147
      Adenosine Receptor MedChem Express HY-10888
      Adenosine Receptors Tocris Bioscience 5147
      GPCR/G protein MedChem Express HY-10888
      GPCR/G protein; MedChem Express HY-10888
      Istradefylline(KW6002) is a very potent, selective and orally active adenosine A2A receptor antagonist(Ki=2.2 nM) in experimental models of Parkinson's disease. MedChem Express http://www.medchemexpress.com/Preladenant.html, HY-10888
      Istradefylline(KW6002) is a very potent, selective and orally active adenosine A2A receptor antagonist(Ki=2.2 nM) in experimental models of Parkinson's disease. ;IC50 value: 2.2 nM (Ki);Target: adenosine A2A receptor;Istradefylline reduces dyskinesia resulting from long-term treatment with classical antiparkinson drugs such as levodopa. Istradefylline is an analog of caffeine. MedChem Express HY-10888
      Potent and selective adenosine A2A receptor antagonist Tocris Bioscience 5147
      Potent and selective adenosine A2A receptor antagonist (Ki values are 2.2 and 150 nM for A2A and A1 receptors respectively). Anticataleptic and antiparkinson agent; reverses drug-induced motor dysfunc tion in animal models. Tocris Bioscience 5147
      Potent and selective adenosine A2A receptor antagonist (Ki values are 2.2 and 150 nM for A2A and A1 receptors respectively). Anticataleptic and antiparkinson agent; reverses drug-induced motor dysfunction in animal models. Tocris Bioscience 5147

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.3±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 105.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.30
ACD/KOC (pH 5.5): 574.88
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.30
ACD/KOC (pH 7.4): 574.88
Polar Surface Area: 77 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 309.2±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-014  (Modified Grain method)
    Subcooled liquid VP: 3.52E-011 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):  5.64
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29416 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.363E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.8856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2334  (months      )
   Biowin4 (Primary Survey Model) :   3.4473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0968
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4129
 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):  4.69E-009 Pa (3.52E-011 mm Hg)
  Log Koa (Koawin est  ): 15.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  639 
       Octanol/air (Koa) model:  2.42E+003 
   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 = 120.6766 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 128.2766 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  240.5
      Log Koc:  2.381 

 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 = 1.852 (BCF = 71.19)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.264E+011  hours   (9.434E+009 days)
    Half-Life from Model Lake :  2.47E+012  hours   (1.029E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00111         1.08         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.523           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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