ChemSpider 2D Image | GW-803430 | C25H24ClN3O3S

GW-803430

  • Molecular FormulaC25H24ClN3O3S
  • Average mass481.994 Da
  • Monoisotopic mass481.122681 Da
  • ChemSpider ID8002263

More details:

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

4R0136W1PR
515141-51-2 [RN]
6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)thieno[3,2-d]pyrimidin-4(3H)-one
6-(4-Chlorophenyl)-3-[3-methoxy-4-[2-(1-pyrrolidinyl)ethoxy]phenyl]thieno[3,2-d]pyrimidin-4(3H)-one
6-(4-Chlorophenyl)-3-{3-methoxy-4-[2-(1-pyrrolidinyl)ethoxy]phenyl}thieno[3,2-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
6-(4-Chlorophényl)-3-{3-méthoxy-4-[2-(1-pyrrolidinyl)éthoxy]phényl}thiéno[3,2-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
6-(4-chlorophenyl)-3-{3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}thieno[3,2-d]pyrimidin-4(3H)-one
6-(4-Chlorphenyl)-3-{3-methoxy-4-[2-(1-pyrrolidinyl)ethoxy]phenyl}thieno[3,2-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
GW 803430
GW-803,430 [Wiki]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline. Tocris Bioscience 4242

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4242
      MCH1 antagonist Tocris Bioscience 4242
      Melanin-concentrating Hormone Receptors Tocris Bioscience 4242
      Peptide Receptors Tocris Bioscience 4242
      Selective melanin-concentrating hormone receptor 1 (MCH1) antagonist (IC50 = 9.3 nM). Displays antiobesity and antidepressant-like effects in rats and mice. Orally active. Tocris Bioscience 4242

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

Density: 1.4±0.1 g/cm3
Boiling Point: 677.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.7±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 131.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.85
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 6.42
ACD/KOC (pH 7.4): 32.79
Polar Surface Area: 83 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 351.6±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.01143
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -15.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6039
   Biowin2 (Non-Linear Model)     :   0.2889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0300
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0845
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 19.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  6.78E+006 
   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 = 247.1177 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   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    :  2.249E+005
      Log Koc:  5.352 

 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 = 2.722 (BCF = 527.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.274E+013  hours   (2.197E+012 days)
    Half-Life from Model Lake : 5.753E+014  hours   (2.397E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       4.46e-006       1.04         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.79            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

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