ChemSpider 2D Image | evatanepag | C25H28N2O5S

evatanepag

  • Molecular FormulaC25H28N2O5S
  • Average mass468.565 Da
  • Monoisotopic mass468.171906 Da
  • ChemSpider ID8066471

More details:

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

[3-({[4-(2-Methyl-2-propanyl)benzyl](3-pyridinylsulfonyl)amino}methyl)phenoxy]acetic acid [ACD/IUPAC Name]
[3-({[4-(2-Methyl-2-propanyl)benzyl](3-pyridinylsulfonyl)amino}methyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
2-[3-({N-[(4-TERT-BUTYLPHENYL)METHYL]PYRIDINE-3-SULFONAMIDO}METHYL)PHENOXY]ACETIC ACID
223488-57-1 [RN]
Acetic acid, 2-[3-[[[[4-(1,1-dimethylethyl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]phenoxy]- [ACD/Index Name]
Acide [3-({[4-(2-méthyl-2-propanyl)benzyl](3-pyridinylsulfonyl)amino}méthyl)phénoxy]acétique [French] [ACD/IUPAC Name]
evatanepag [INN] [USAN]
evatanepag [Spanish] [INN]
évatanépag [French] [INN]
evatanepagum [Latin] [INN]
More...

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

9151 [DBID]
CP-533,536 [DBID]
CP-533536 [DBID]
  • Miscellaneous

    • Bio Activity:

      Evatanepag (CP-533536) is an EP2 receptor selective prostaglandin E2 (PGE2) agonist that induces local bone formation with EC50 of 0.3 nM.;IC50 value: 0.3 nM (EC50);Target PGE2;In vitro: CP-533536 is a potent and selective EP2agonist. CP-533536 demonstrates the ability to heal fractures when administered locally as a single dose in rat models of fracture healing. CP-533536 demonstrates excellent in vitro potency against EP2 and selectivity against a broad panel of other targets. MedChem Express HY-14839
      GPCR/G protein; MedChem Express HY-14839
      Prostaglandin Receptor MedChem Express HY-14839

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.0±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 3.76
ACD/KOC (pH 5.5): 19.38
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 371.4±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  0.3901
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2762 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 :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.629E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3906
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0439  (months      )
   Biowin4 (Primary Survey Model) :   3.4622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2335
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1351
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 18.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  1.42E+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 =  81.9931 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.565 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    :  2.24E+005
      Log Koc:  5.350 

 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: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.053E+012  hours   (3.772E+011 days)
    Half-Life from Model Lake : 9.876E+013  hours   (4.115E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       4.04e-005       3.13         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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