ChemSpider 2D Image | SB525334 | C21H21N5

SB525334

  • Molecular FormulaC21H21N5
  • Average mass343.425 Da
  • Monoisotopic mass343.179688 Da
  • ChemSpider ID8143533

More details:

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

356559-20-1 [RN]
6-[2-(2-Methyl-2-propanyl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]chinoxalin [German] [ACD/IUPAC Name]
6-[2-(2-Methyl-2-propanyl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline [ACD/IUPAC Name]
6-[2-(2-Méthyl-2-propanyl)-5-(6-méthyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline [French] [ACD/IUPAC Name]
6-[2-tert-Butyl-4-(6-methylpyridin-2-yl)-1H-imidazol-5-yl]quinoxaline
6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline
6-[2-tert-butyl-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl]quinoxaline
6-[2-tert-Butyl-5-(6-methyl-pyridin-2-yl)-1H-imidazol-4-yl]-quinoxaline
MFCD11045307 [MDL number]
Quinoxaline, 6-[2-(1,1-dimethylethyl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]- [ACD/Index Name]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of GlaxoSmithKline Tocris Bioscience 3211

    • Target Organs:

      TGF-beta/Smad inhibitor TargetMol T1763

    • Bio Activity:

      ALK5 TargetMol T1763
      Enzyme-Linked Receptors Tocris Bioscience 3211
      Immunology/Inflammation TargetMol T1763
      Receptor Serine/Threonine Kinases (RSTKs) Tocris Bioscience 3211
      SB525334 is a potent and selective inhibitor of TGF? receptor I (ALK5) with IC50 of 14.3 nM, is 4-fold less potent to ALK4 than ALK5 and inactive to ALK2, 3, and 6.; IC50 value: 14.3 nM; Target: ALK5; in vitro: SB 525334 shows no inhibition in the enzymes ALK2, 3, and 6, with IC50 values > 10 ?M. MedChem Express HY-12043
      Selective inhibitor of TGF-?RI Tocris Bioscience 3211
      Selective inhibitor of TGF-betaRI Tocris Bioscience 3211
      Selective inhibitor of transforming growth factor-? receptor I (ALK5, TGF-?RI) (IC50 = 14.3 nM). Inhibits TGF-?1-induced smad2/3 nuclear localization and TGF-?RI-induced mRNA expression in kidney cell s. Attenuates bleomycin-induced pulmonary fibrosis. Tocris Bioscience 3211
      Selective inhibitor of transforming growth factor-? receptor I (ALK5, TGF-?RI) (IC50 = 14.3 nM). Inhibits TGF-?1-induced smad2/3 nuclear localization and TGF-?RI-induced mRNA expression in kidney cells. Attenuates bleomycin-induced pulmonary fibrosis. Tocris Bioscience 3211
      Selective inhibitor of transforming growth factor-beta receptor I (ALK5, TGF-betaRI) (IC50 = 14.3 nM). Inhibits TGF-beta1-induced smad2/3 nuclear localization and TGF-betaRI-induced mRNA expression in kidney cells. Attenuates bleomycin-induced pulmonary fibrosis. Tocris Bioscience 3211
      TGF-?Receptor MedChem Express HY-12043
      TGF-beta Receptors Tocris Bioscience 3211
      TGF-beta/Smad MedChem Express HY-12043
      TGF-beta/Smad; MedChem Express HY-12043

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 238.6±21.7 °C
Index of Refraction: 1.636
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 607.74
ACD/KOC (pH 5.5): 3269.82
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 703.14
ACD/KOC (pH 7.4): 3783.07
Polar Surface Area: 67 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 288.3±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-010 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):  2.719
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.684E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -12.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3002
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9391  (months      )
   Biowin4 (Primary Survey Model) :   3.1115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1670
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2310
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  1.31E+004 
   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 =  41.7904 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.071 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    :  1.97E+005
      Log Koc:  5.295 

 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 = 2.363 (BCF = 230.7)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.483E+011  hours   (1.035E+010 days)
    Half-Life from Model Lake : 2.709E+012  hours   (1.129E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000278        6.14         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

Click to predict properties on the Chemicalize site


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