ChemSpider 2D Image | grapiprant | C26H29N5O3S

grapiprant

  • Molecular FormulaC26H29N5O3S
  • Average mass491.605 Da
  • Monoisotopic mass491.199097 Da
  • ChemSpider ID9852318

More details:






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

415903-37-6 [RN]
9763
AAT-007
Benzenesulfonamide, N-[[[2-[4-(2-ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]amino]carbonyl]-4-methyl- [ACD/Index Name]
CJ-023,423
grapiprant [INN] [USAN]
grapiprant [Spanish] [INN]
grapiprant [French] [INN]
grapiprantum [Latin] [INN]
J9F5ZPH7NB
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-16781
      GPCR/G protein; MedChem Express HY-16781
      Grapiprant is a selective EP4 receptor antagonist whose physiological ligand is prostaglandin E2 (PGE2).; Target: prostaglandin receptor; in vitro: Grapiprant is a novel pharmacologically active ingredient, acts as a selective EP4 receptor antagonist whose physiological ligand is prostaglandin E2 (PGE2). MedChem Express HY-16781
      Grapiprant is a selective EP4 receptor antagonist whose physiological ligand is prostaglandin E2 (PGE2).;Target: prostaglandin receptor;In vitro: Grapiprant is a novel pharmacologically active ingredient, acts as a selective EP4 receptor antagonist whose physiological ligand is prostaglandin E2 (PGE2). [1];In vivo: Grapiprant is currently under development for use in humans and dogs for the control of pain and inflammation associated with osteoarthritis. [1] Results suggested the safety of long-term oral administration of grapiprant to dogs. Efficacy of grapiprant in the treatment of dogs with osteoarthritis needs to be evaluated in other studies. [2] MedChem Express HY-16781
      Prostaglandin Receptor MedChem Express HY-16781

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 138.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 9.23
ACD/KOC (pH 5.5): 36.05
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 53.44
Polar Surface Area: 114 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 380.3±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-018  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  0.02695
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.593E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -18.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7869
   Biowin2 (Non-Linear Model)     :   0.2522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7385  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6136
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4353
 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):  1.26E-012 Pa (9.47E-015 mm Hg)
  Log Koa (Koawin est  ): 23.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+006 
       Octanol/air (Koa) model:  1.56E+011 
   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 = 214.5834 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 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    :  3.782E+006
      Log Koc:  6.578 

 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 = 3.338 (BCF = 2176)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.938E+017  hours   (8.073E+015 days)
    Half-Life from Model Lake : 2.114E+018  hours   (8.807E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       2.29e-006       1.2          1000       
   Water     2.47            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  20.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr




                    

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