ChemSpider 2D Image | GW9508 | C22H21NO3

GW9508

  • Molecular FormulaC22H21NO3
  • Average mass347.407 Da
  • Monoisotopic mass347.152130 Da
  • ChemSpider ID9770191

More details:

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

3-(4-{[(3-Phenoxyphenyl)methyl]amino}phenyl)propanoic acid
3-{4-[(3-Phenoxybenzyl)amino]phenyl}propanoic acid [ACD/IUPAC Name]
3-{4-[(3-Phenoxybenzyl)amino]phenyl}propansäure [German] [ACD/IUPAC Name]
4-(3-Phenoxybenzylamino)phenylpropionic acid
4T77GYP2CS
885101-89-3 [RN]
Acide 3-{4-[(3-phénoxybenzyl)amino]phényl}propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[[(3-phenoxyphenyl)methyl]amino]- [ACD/Index Name]
GW 9508
GW9508
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of GlaxoSmithKline Tocris Bioscience 2649

    • Target Organs:

      GPR agonist TargetMol T1781

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2649
      Endocrinology/ Hormones TargetMol T1781
      Free Fatty Acid Receptors Tocris Bioscience 2649
      GPCR/G protein MedChem Express HY-15589
      GPCR/G protein; MedChem Express HY-15589
      GPR40 MedChem Express HY-15589
      GPR40/120 TargetMol T1781
      GW9508 is a potent and selective agonist for FFA1 (GPR40) with pEC50 of 7.32, 100-fold selective against GPR120, stimulates insulin secretion in a glucose-sensitive manner.; IC50 value: 7.32 (pEC50) [1]; Target: GPR40; GW9508 is shown to be at least 100-fold selective against 220 other GPCRs, 60 kinases, 63 proteases, seven integrins and 20 nuclear receptors including PPAR?, ? and ? (pEC50 4.0, 4 and 4.9, respectively). MedChem Express HY-15589
      Potent and selective agonist for the free fatty acid receptor FFA1 (GPR40) (pEC50 values are 7.32, < 4.3 and < 4.3 for FFA1, FFA2 and FFA3 receptors respectively). Inactive against a range of other GP CRs, kinases, proteases, integrins and PPARs. Potentiates glucose-stimulated insulin secretion in MIN6 cells (pEC50 = 6.14). Tocris Bioscience 2649
      Potent and selective agonist for the free fatty acid receptor FFA1 (GPR40) (pEC50 values are 7.32, < 4.3 and < 4.3 for FFA1, FFA2 and FFA3 receptors respectively). Inactive against a range of other GPCRs, kinases, proteases, integrins and PPARs. Potentiates glucose-stimulated insulin secretion in MIN6 cells (pEC50 = 6.14). Tocris Bioscience 2649
      Potent and selective FFA1 (GPR40) agonist Tocris Bioscience 2649

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.4±28.7 °C
Index of Refraction: 1.641
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 407.62
ACD/KOC (pH 5.5): 1488.17
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 6.72
ACD/KOC (pH 7.4): 24.55
Polar Surface Area: 59 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 284.1±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-010  (Modified Grain method)
    Subcooled liquid VP: 1.96E-008 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):  0.4056
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77045 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 :   8.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7358
   Biowin2 (Non-Linear Model)     :   0.8078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0579
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2025
 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):  2.61E-006 Pa (1.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  1.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3343 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.185E+004
      Log Koc:  4.074 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+010  hours   (5.656E+008 days)
    Half-Life from Model Lake : 1.481E+011  hours   (6.17E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       2.74e-005       3.19         1000       
   Water     6.11            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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