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ChemSpider 2D Image | APD668 | C21H24FN5O5S

APD668

  • Molecular FormulaC21H24FN5O5S
  • Average mass477.509 Da
  • Monoisotopic mass477.148224 Da
  • ChemSpider ID9880331

More details:

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

1-Piperidinecarboxylic acid, 4-[[1-[2-fluoro-4-(methylsulfonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-, 1-methylethyl ester [ACD/Index Name]
4-({1-[2-Fluoro-4-(méthylsulfonyl)phényl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}oxy)-1-pipéridinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
832714-46-2 [RN]
APD668
Isopropyl 4-({1-[2-fluoro-4-(methylsulfonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}oxy)-1-piperidinecarboxylate [ACD/IUPAC Name]
ISOPROPYL 4-{[1-(2-FLUORO-4-METHANESULFONYLPHENYL)PYRAZOLO[3,4-D]PYRIMIDIN-4-YL]OXY}PIPERIDINE-1-CARBOXYLATE
Isopropyl-4-({1-[2-fluor-4-(methylsulfonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}oxy)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 4-{[1-(2-fluoro-4-methanesulfonylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}piperidine-1-carboxylate
1-Piperidinecarboxylic acid,4-[[1-[2-fluoro-4-(methylsulfonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-, 1-methylethyl ester
4-[[1-[2-fluoro-4-(methylsulfonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-1-piperidinecarboxylic acid, 1-methylethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      GPR inhibitor TargetMol T2088

    • Bio Activity:

      APD668 is a potent GPR119 agonist with EC50 of 2.7 nM and 33 nM for hGPR119 and ratGPR119 respectively.. MedChem Express
      APD668 is a potent GPR119 agonist with EC50 of 2.7 nM and 33 nM for hGPR119 and ratGPR119 respectively..; IC50 value: 2.7 nM (EC50) [1]; Target: GPR119; Chronic treatment withAPD668 showed for the first time that blood glucose and glycated hemoglobin (HbA1c) levels could be significantly reduced in Zucker Diabetic Fatty (ZDF) rats over several weeks of dosing. MedChem Express HY-15565
      GPCR/G protein MedChem Express HY-15565
      GPCR/G Protein TargetMol T2088
      GPCR/G protein; MedChem Express HY-15565
      GPR119 MedChem Express HY-15565
      GPR119 TargetMol T2088

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

Density: 1.5±0.1 g/cm3
Boiling Point: 611.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.7±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 118.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.27
ACD/KOC (pH 5.5): 221.52
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.28
ACD/KOC (pH 7.4): 221.62
Polar Surface Area: 125 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 322.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 6.89E-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):  20.28
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1987.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.794E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -19.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0783
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4563
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3082
 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):  9.19E-009 Pa (6.89E-011 mm Hg)
  Log Koa (Koawin est  ): 21.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  327 
       Octanol/air (Koa) model:  1.18E+009 
   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 = 251.7425 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 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    :  1.239E+004
      Log Koc:  4.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.825 (BCF = 6.686)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.627E+018  hours   (1.095E+017 days)
    Half-Life from Model Lake : 2.866E+019  hours   (1.194E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       5.15e-011       1.02         1000       
   Water     23.9            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.96e+003 hr

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