ChemSpider 2D Image | Taprenepag | C24H22N4O5S

Taprenepag

  • Molecular FormulaC24H22N4O5S
  • Average mass478.520 Da
  • Monoisotopic mass478.131104 Da
  • ChemSpider ID13358608

More details:






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

[3-({[4-(1H-Pyrazol-1-yl)benzyl](3-pyridinylsulfonyl)amino}methyl)phenoxy]acetic acid [ACD/IUPAC Name]
[3-({[4-(1H-Pyrazol-1-yl)benzyl](3-pyridinylsulfonyl)amino}methyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
752187-80-7 [RN]
9305
Acetic acid, 2-[3-[[[[4-(1H-pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]phenoxy]- [ACD/Index Name]
Acide [3-({[4-(1H-pyrazol-1-yl)benzyl](3-pyridinylsulfonyl)amino}méthyl)phénoxy]acétique [French] [ACD/IUPAC Name]
CP 544,326
Taprenepag [INN] [USAN]
Taprenepag [Spanish] [INN]
Taprénépag [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9CD894KUMJ [DBID]
CP-544326 [DBID]
PF-04217329 [DBID]
CP 544326 [DBID]
PF 04217329 [DBID]
UNII:9CD894KUMJ [DBID]
UNII-9CD894KUMJ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      CP-544326 is a potent and selective prostaglandin E2 receptor agonist (EC50 = 2.8 nM) .;IC50 value: 2.8 nM (EC50);Target: EP2;In vitro: CP-544326 is a novel, selective and potent EP2 agonist. CP-544326 with an IC50 for human EP2 equal to 10 nM (average of two independent experiments; 9 and 11 nM), is at least 270 times more selective for human EP2 subtype as compared with the other human EP subtypes, 1, 3, and 4. Based on the cell-based efficacy data using rat EP2-HEP293 cells, cAMP levels increased in a dose- and time-dependent manner yielding an average EC50of 1.9 nM (1.5 and 2.4 nM; from two independent experiments). In human EP2-HEK293 cells, CP-544326-mediated cAMP production yielded an EC50 of 2.8 nM (2.5 and 3.1 nM; from two independent experiments), which was similar to that observed for PGE2(EC50 = 2.6 nM). MedChem Express HY-14899
      GPCR/G protein; MedChem Express HY-14899
      Prostaglandin Receptor MedChem Express HY-14899

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 716.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 387.3±35.7 °C
Index of Refraction: 1.648
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.42
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 356.8±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  20.14
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.304 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 :   1.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -20.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5698
   Biowin2 (Non-Linear Model)     :   0.0736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2340  (months      )
   Biowin4 (Primary Survey Model) :   3.6013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3073
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4218
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 22.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  1.22E+010 
   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 = 115.8057 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 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    :  6.969E+004
      Log Koc:  4.843 

 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: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.487E+018  hours   (3.953E+017 days)
    Half-Life from Model Lake : 1.035E+020  hours   (4.312E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.48e-009       2.22         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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