ChemSpider 2D Image | AE3-208 | C24H21FN2O3

AE3-208

  • Molecular FormulaC24H21FN2O3
  • Average mass404.434 Da
  • Monoisotopic mass404.153625 Da
  • ChemSpider ID8287357

More details:

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

4-(4-Cyan-2-{[2-(4-fluor-1-naphthyl)propanoyl]amino}phenyl)butansäure [German] [ACD/IUPAC Name]
4-(4-cyano-2-(2-(4-fluoronaphthalen-1-yl)propanamido)phenyl)butanoic acid
4-(4-cyano-2-(2-(4-fluoronaphthalen-1-yl)propionylamino)phenyl)butyric acid
4-(4-Cyano-2-{[2-(4-fluoro-1-naphthyl)propanoyl]amino}phenyl)butanoic acid [ACD/IUPAC Name]
4-{4-CYANO-2-[2-(4-FLUORONAPHTHALEN-1-YL)PROPANAMIDO]PHENYL}BUTANOIC ACID
402473-54-5 [RN]
4-CYANO-2-[[2-(4-FLUORO-1-NAPHTHALENYL)-1-OXOPROPYL]AMINO]BENZENEBUTANOIC ACID
Acide 4-(4-cyano-2-{[2-(4-fluoro-1-naphtyl)propanoyl]amino}phényl)butanoïque [French] [ACD/IUPAC Name]
AE3-208
Benzenebutanoic acid, 4-cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3565
      GPCR/G protein; MedChem Express HY-50901
      High affinity and selective EP4 antagonist Tocris Bioscience 3565
      High affinity and selective EP4 receptor antagonist (Ki values are 1.3, 30, 790 and 2400 nM for EP4, EP3, FP and TP receptors respectively). Displays no affinity for EP1, EP2, DP or IP receptors (Ki > 10 ?M). Inhibits PGE2-induced IL-8 production in colonic epithelial caco-2 cells and attenuates PGE2 inhibition of natural killer T cell activation. Suppresses recovery from experimentally-induced col itis and stimulates CD4+ T cell proliferation in C57BL/6 mice. Also reduces metastasis of mammary tumor cells in a murine model of breast cancer. Orally active. Tocris Bioscience 3565
      High affinity and selective EP4 receptor antagonist (Ki values are 1.3, 30, 790 and 2400 nM for EP4, EP3, FP and TP receptors respectively). Displays no affinity for EP1, EP2, DP or IP receptors (Ki >10 ?M). Inhibits PGE2-induced IL-8 production in colonic epithelial caco-2 cells and attenuates PGE2 inhibition of natural killer T cell activation. Suppresses recovery from experimentally-induced colitis and stimulates CD4+ T cell proliferation in C57BL/6 mice. Also reduces metastasis of mammary tumor cells in a murine model of breast cancer. Orally active. Tocris Bioscience 3565
      High affinity and selective EP4 receptor antagonist (Ki values are 1.3, 30, 790 and 2400 nM for EP4, EP3, FP and TP receptors respectively). Displays no affinity for EP1, EP2, DP or IP receptors (Ki >10 muM). Inhibits PGE2-induced IL-8 production in colonic epithelial caco-2 cells and attenuates PGE2 inhibition of natural killer T cell activation. Suppresses recovery from experimentally-induced colitis and stimulates CD4+ T cell proliferation in C57BL/6 mice. Also reduces metastasis of mammary tumor cells in a murine model of breast cancer. Orally active. Tocris Bioscience 3565
      ONO-AE3-208(AE 3-208) is an EP4 antagonist; suppresses cell invasion, migration, and metastasis of prostate cancer. MedChem Express
      Prostaglandin Receptor MedChem Express HY-50901
      Prostanoid Receptors Tocris Bioscience 3565

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 354.4±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 111.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 240.17
ACD/KOC (pH 5.5): 1005.59
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 3.81
ACD/KOC (pH 7.4): 15.94
Polar Surface Area: 90 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 310.7±5.0 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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-014  (Modified Grain method)
    Subcooled liquid VP: 1.45E-011 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):  0.09827
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9768  (months      )
   Biowin4 (Primary Survey Model) :   3.6664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0135
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6346
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 20.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  4.75E+007 
   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 =  31.6405 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.057 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    :  1.656E+004
      Log Koc:  4.219 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+014  hours   (4.672E+012 days)
    Half-Life from Model Lake : 1.223E+015  hours   (5.097E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       4.91e-006       8.11         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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