ChemSpider 2D Image | L779450 | C20H14ClN3O

L779450

  • Molecular FormulaC20H14ClN3O
  • Average mass347.798 Da
  • Monoisotopic mass347.082550 Da
  • ChemSpider ID8125787

More details:

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

2-(Phenyl)-4-(3-hydroxy-4-chlorophenyl)-5-(4-pyridyl)-1H-imidazole
2-Chlor-5-[2-phenyl-4-(4-pyridinyl)-1H-imidazol-5-yl]phenol [German] [ACD/IUPAC Name]
2-chloro-5-[2-phenyl-4-(4-pyridinyl)-1H-imidazol-5-yl]-phenol
2-Chloro-5-[2-phenyl-4-(4-pyridinyl)-1H-imidazol-5-yl]phenol [ACD/IUPAC Name]
2-Chloro-5-[2-phényl-4-(4-pyridinyl)-1H-imidazol-5-yl]phénol [French] [ACD/IUPAC Name]
2-chloro-5-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol
2-Chloro-5-[2-phenyl-5-(pyridin-4-yl)-1H-imidazol-4-yl]phenol
2-CHLORO-5-[2-PHENYL-5-(PYRIDIN-4-YL)-3H-IMIDAZOL-4-YL]PHENOL
303727-31-3 [RN]
L 779450
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Raf inhibitor TargetMol T1953

    • Bio Activity:

      Enzymes Tocris Bioscience 3185
      Kinases Tocris Bioscience 3185
      L-779450 is a potent, ATP-competitive Raf kinase inhibitor (IC50 =10 nM) that displays > 7, > 30 and > 70-fold selectivity over p38?, GSK3? and Lck respectively.; IC50 value:; Target: Raf inhibitor; L-779450 suppressed DNA synthesis and induced apoptosis in hematopoietic FDC-P1 cells transformed to grow in response to either Raf-1 or A-Raf (FD/DeltaRaf-1:ER and FD/DeltaA-Raf:ER), but it displayed less effects on DNA synthesis and apoptosis when the cells were cultured in IL-3. MedChem Express HY-12787
      MAPK MedChem Express HY-12787
      MAPK Signaling TargetMol T1953
      MAPK; MedChem Express HY-12787
      Potent Raf kinase inhibitor Tocris Bioscience 3185
      Potent, ATP-competitive Raf kinase inhibitor (IC50 = 10 nM) that displays > 7, > 30 and > 70-fold selectivity over p38?, GSK3? and Lck respectively. Suppresses DNA synthesis and induces apoptosis in c ells that proliferate in response to Raf-1 and A-Raf but not B-Raf. Tocris Bioscience 3185
      Potent, ATP-competitive Raf kinase inhibitor (IC50 = 10 nM) that displays > 7, > 30 and > 70-fold selectivity over p38?, GSK3? and Lck respectively. Suppresses DNA synthesis and induces apoptosis in cells that proliferate in response to Raf-1 and A-Raf but not B-Raf. Tocris Bioscience 3185
      Raf MedChem Express HY-12787
      Raf TargetMol T1953
      Raf Kinase Tocris Bioscience 3185

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 304.4±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2150.06
ACD/KOC (pH 5.5): 8238.52
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1635.49
ACD/KOC (pH 7.4): 6266.79
Polar Surface Area: 62 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 260.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-015  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  4.904
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-016  atm-m3/mole
   Group Method:   5.11E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.078E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -14.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4889
   Biowin2 (Non-Linear Model)     :   0.0534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0882  (months      )
   Biowin4 (Primary Survey Model) :   3.2064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1871
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2286
 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):  2.64E-010 Pa (1.98E-012 mm Hg)
  Log Koa (Koawin est  ): 18.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  7.46E+005 
   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 =  57.0745 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.433E+006
      Log Koc:  6.156 

 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 = 2.631 (BCF = 427.9)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.348E+012  hours   (2.645E+011 days)
    Half-Life from Model Lake : 6.925E+013  hours   (2.886E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000642        4.5          1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.33            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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