ChemSpider 2D Image | GW843682 | C22H18F3N3O4S

GW843682

  • Molecular FormulaC22H18F3N3O4S
  • Average mass477.456 Da
  • Monoisotopic mass477.097015 Da
  • ChemSpider ID8002051

More details:

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

2-Thiophenecarboxamide, 5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-[[2-(trifluoromethyl)phenyl]methoxy]- [ACD/Index Name]
5-(5,6-DIMETHOXY-1,3-BENZODIAZOL-1-YL)-3-{[2-(TRIFLUOROMETHYL)PHENYL]METHOXY}THIOPHENE-2-CARBOXAMIDE
5-(5,6-dimethoxy-1-benzimidazolyl)-3-[[2-(trifluoromethyl)phenyl]methoxy]-2-thiophenecarboxamide
5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxamide
5-(5,6-dimethoxy-1H-benzimidazol-1-yl)-3-((2-(trifluoromethyl)benzyl)oxy)thiophene-2-carboxamide
5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluormethyl)benzyl]oxy}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluoromethyl)benzyl]oxy}-2-thiophenecarboxamide [ACD/IUPAC Name]
5-(5,6-Diméthoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluorométhyl)benzyl]oxy}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
5-(5,6-Dimethoxy-1H-benzimidazol-1-yl)-3-{[2-(trifluoromethyl)-benzyl]oxy}thiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS 863233 | [DBID]
Lopramine | Leo 640 | [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 2977

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-11003
      Cell Cycle/DNA Damage; MedChem Express HY-11003
      Enzymes Tocris Bioscience 2977
      GW843682X is a selective PLK1 and PLK3 inhibitor with IC50s of 2.2 nM(PLK1) and 9.1 nM(PLK3); displays MedChem Express http://www.medchemexpress.com/AZ-628.html
      GW843682X is a selective PLK1 and PLK3 inhibitor with IC50s of 2.2 nM(PLK1) and 9.1 nM(PLK3); displays > 100-fold selectivity over ~30 other kinases tested including cdk1 and cdk2.; IC50 Value: 2.2/9.1 nM(PLK1/3) [1]; Target: PLK; GW843682X is a selective inhibitor of polo-like kinase 1 (PLK1) and polo-like kinase 3 (PLK3) (IC50 values are 2.2 and 9.1 nM respectively). MedChem Express HY-11003
      Kinases Tocris Bioscience 2977
      Polo-like Kinase Tocris Bioscience 2977
      Polo-like Kinase (PLK) MedChem Express HY-11003
      Selective inhibitor of PLK1 and PLK3 Tocris Bioscience 2977
      Selective inhibitor of polo-like kinase 1 (PLK1) and polo-like kinase 3 (PLK3) (IC50 values are 2.2 and 9.1 nM respectively). Displays > 100-fold selectivity over ~30 other kinases tested including cd k1 and cdk2. Inhibits proliferation of most tumor cells in vitro and is selective over normal diploid fibroblasts. Tocris Bioscience 2977
      Selective inhibitor of polo-like kinase 1 (PLK1) and polo-like kinase 3 (PLK3) (IC50 values are 2.2 and 9.1 nM respectively). Displays > 100-fold selectivity over ~30 other kinases tested including cdk1 and cdk2. Inhibits proliferation of most tumor cells in vitro and is selective over normal diploid fibroblasts. Tocris Bioscience 2977

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

Density: 1.5±0.1 g/cm3
Boiling Point: 609.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.2±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 115.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.87
ACD/KOC (pH 5.5): 1186.89
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.86
ACD/KOC (pH 7.4): 1195.31
Polar Surface Area: 117 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 328.2±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.81E-012 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):  0.4137
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.341E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -17.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6057
   Biowin2 (Non-Linear Model)     :   0.4988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4025  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0670
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1277
 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):  2.41E-010 Pa (1.81E-012 mm Hg)
  Log Koa (Koawin est  ): 21.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  1.27E+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 = 374.7763 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.549 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    :  3.406E+005
      Log Koc:  5.532 

 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 = 2.350 (BCF = 223.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.961E+016  hours   (1.234E+015 days)
    Half-Life from Model Lake : 3.231E+017  hours   (1.346E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       7.5e-008        0.685        1000       
   Water     4.09            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.58            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

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