ChemSpider 2D Image | RWJ-67657 | C27H24FN3O

RWJ-67657

  • Molecular FormulaC27H24FN3O
  • Average mass425.497 Da
  • Monoisotopic mass425.190338 Da
  • ChemSpider ID2277818

More details:

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

215303-72-3 [RN]
3-Butyn-1-ol, 4-(4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl)-
3-Butyn-1-ol, 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]- [ACD/Index Name]
4-(4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl)-3-butyn-1-ol
4-(4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl)but-3-yn-1-ol
4-(4-Fluorophenyl)-2-(4-hydroxy-1-butynyl)-1-(3-Phenylpropyl)-5-(4-Pyridyl)imidazole
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-1-(3-phénylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol [French] [ACD/IUPAC Name]
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]but-3-yn-1-ol
4-[4-(4-FLUOROPHENYL)-1-(3-PHENYLPROPYL)-5-(PYRIDIN-4-YL)IMIDAZOL-2-YL]BUT-3-YN-1-OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RWJ 67657 [DBID]
AIDS209034 [DBID]
AIDS-209034 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1300
      Enzymes Tocris Bioscience 2999
      Enzymes/Kinase/MAPK/p38 MAPK Hello Bio HB1300
      Kinases Tocris Bioscience 2999
      MAPK Family Tocris Bioscience 2999
      Potent p38 MAPK inhibitor Hello Bio HB1300
      Potent p38 MAPK inhibitor (IC<sub>50</sub> values are 1.0 and 11 &micro;M for p38&alpha; and &beta; subunits respectively). Exhibits no activity at p38&gamma; or &delta; subunits. Potently inhibits TNF&alpha;, IL-1&beta; and IL-8 production (IC<sub>50</sub> values are 15, 11 and 30 nM respectively). Also inhibits IL-6, IL-8, MMP3, COX-2 mRNA and HIV replication. Displays anti-inflammatory and cardioprotective properties. Approx 10-fold more potent than SB 203580. Hello Bio HB1300
      Potent, selective p38? and p38? inhibitor Tocris Bioscience 2999
      Potent, selective p38alpha and p38beta inhibitor Tocris Bioscience 2999
      Selective p38? and p38? inhibitor (IC50 values are 1 and 11 ?M respectively) that displays no activity at p38?, p38? and a range of other kinases. Potently inhibits TNF-? and IL-1? release (IC50 value s are 3 and 11 nM respectively) and suppresses HIV-1 replication in T cells in vitro. Displays cardioprotective and anti-inflammatory activity in vivo. Orally active. Tocris Bioscience 2999
      Selective p38? and p38? inhibitor (IC50 values are 1 and 11 ?M respectively) that displays no activity at p38?, p38? and a range of other kinases. Potently inhibits TNF-? and IL-1? release (IC50 values are 3 and 11 nM respectively) and suppresses HIV-1 replication in T cells in vitro. Displays cardioprotective and anti-inflammatory activity in vivo. Orally active. Tocris Bioscience 2999
      Selective p38alpha and p38beta inhibitor (IC50 values are 1 and 11 muM respectively) that displays no activity at p38gamma, p38delta and a range of other kinases. Potently inhibits TNF-alpha and IL-1beta release (IC50 values are 3 and 11 nM respectively) and suppresses HIV-1 replication in T cells in vitro. Displays cardioprotective and anti-inflammatory activity in vivo. Orally active. Tocris Bioscience 2999

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

Density: 1.1±0.1 g/cm3
Boiling Point: 611.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.8±34.3 °C
Index of Refraction: 1.599
Molar Refractivity: 127.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2895.43
ACD/KOC (pH 5.5): 10349.44
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3003.29
ACD/KOC (pH 7.4): 10734.96
Polar Surface Area: 51 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 43.3±7.0 dyne/cm
Molar Volume: 373.2±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-017  (Modified Grain method)
    Subcooled liquid VP: 8.03E-015 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):  0.03018
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -13.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0781
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5697
 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):  1.07E-012 Pa (8.03E-015 mm Hg)
  Log Koa (Koawin est  ): 19.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+006 
       Octanol/air (Koa) model:  3.93E+006 
   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 =  79.2531 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  3.296E+006
      Log Koc:  6.518 

 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 = 3.021 (BCF = 1049)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+012  hours   (6.875E+010 days)
    Half-Life from Model Lake :   1.8E+013  hours   (7.5E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0147          3.23         1000       
   Water     2.14            4.32e+003    1000       
   Soil      56.8            8.64e+003    1000       
   Sediment  41.1            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

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