ChemSpider 2D Image | GSK3787 | C15H12ClF3N2O3S

GSK3787

  • Molecular FormulaC15H12ClF3N2O3S
  • Average mass392.781 Da
  • Monoisotopic mass392.020935 Da
  • ChemSpider ID2079371

More details:

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

188591-46-0 [RN]
4-Chlor-N-(2-{[5-(trifluormethyl)-2-pyridinyl]sulfonyl}ethyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(2-{[5-(trifluoromethyl)-2-pyridinyl]sulfonyl}ethyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(2-{[5-(trifluorométhyl)-2-pyridinyl]sulfonyl}éthyl)benzamide [French] [ACD/IUPAC Name]
4-Chloro-N-(2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}ethyl)benzamide
4-Chloro-N-(2-{[5-trifluoromethyl)-2-pyridyl]sulfonyl}ethyl)benzamide
4-CHLORO-N-{2-[5-(TRIFLUOROMETHYL)PYRIDIN-2-YLSULFONYL]ETHYL}BENZAMIDE
Benzamide, 4-chloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]- [ACD/Index Name]
GSK3787
GSK-3787
More...

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

Maybridge3_000547 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PPAR inhibitor TargetMol T1941

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-15577
      Cell Cycle/DNA Damage; NF-KB; MedChem Express HY-15577
      GSK3787 is as a selective and irreversible antagonist of PPAR? with pIC50 of 6.6, with no measurable affinity for hPPAR? or hPPAR?.; IC50 Value: 6.6 (pIC50) [1]; Target: PPAR?; in vitro: GSK3787 irreversibly antagonizes human and mouse PPAR? that covalently modifies Cys249 within the ligand binding pocket. MedChem Express HY-15577
      Metabolism TargetMol T1941
      Nuclear Receptors Tocris Bioscience 3961
      Potent and selective peroxisome proliferator-activated receptor ? (PPAR?) antagonist (pIC50 = 6.6). Displays no measurable affinity for PPAR? or PPAR? in vitro (pIC50< 5). Tocris Bioscience 3961
      Potent and selective peroxisome proliferator-activated receptor delta (PPARdelta) antagonist (pIC50 = 6.6). Displays no measurable affinity for PPARalpha or PPARgamma in vitro (pIC50< 5). Tocris Bioscience 3961
      Potent and selective PPAR? antagonist Tocris Bioscience 3961
      Potent and selective PPARdelta antagonist Tocris Bioscience 3961
      PPAR MedChem Express HY-15577
      PPAR Receptors Tocris Bioscience 3961
      PPAR?? TargetMol T1941
      PPARdelta Receptors Tocris Bioscience 3961
      PPARs Tocris Bioscience 3961

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.7±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.32
ACD/KOC (pH 5.5): 723.24
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.32
ACD/KOC (pH 7.4): 723.24
Polar Surface Area: 85 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 271.1±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  90.28
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  875.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.041E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -11.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0867
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3432  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1486
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1090
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 13.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9372 E-12 cm3/molecule-sec
      Half-Life =     0.716 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.944E+004
      Log Koc:  4.469 

 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 = 0.720 (BCF = 5.25)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.241E+010  hours   (1.35E+009 days)
    Half-Life from Model Lake : 3.536E+011  hours   (1.473E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.7e-005        17.2         1000       
   Water     27.9            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.62e+003 hr

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