ChemSpider 2D Image | Mardepodect | C25H20N4O


  • Molecular FormulaC25H20N4O
  • Average mass392.453 Da
  • Monoisotopic mass392.163696 Da
  • ChemSpider ID9756702

More details:

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

Mardepodect [USAN]
2-({4-[1-Methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxy}methyl)chinolin [German] [ACD/IUPAC Name]
2-({4-[1-Méthyl-4-(4-pyridinyl)-1H-pyrazol-3-yl]phénoxy}méthyl)quinoléine [French] [ACD/IUPAC Name]
2-({4-[1-Methyl-4-(4-pyridinyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline [ACD/IUPAC Name]
898562-94-2 [RN]

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

10509 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-40024]
    • Safety:

      20/21/22 Novochemy [NC-40024]
      20/21/36/37/39 Novochemy [NC-40024]
      GHS07; GHS09 Novochemy [NC-40024]
      H304; H332; H403 Novochemy [NC-40024]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-40024]
      R22 Novochemy [NC-40024]
      Warning Novochemy [NC-40024]
    • Bio Activity:

      Metabolic Enzyme/Protease; MedChem Express HY-50098
      Others MedChem Express HY-50098
      PDE MedChem Express HY-50098
      PF-2545920 is a potent and selective PDE10A inhibitor with IC50 of 0.37 nM, with >1000-fold selectivity over the PDE. MedChem Express HY-50098
      PF-2545920 is a potent and selective PDE10A inhibitor with IC50 of 0.37 nM, with >1000-fold selectivity over the PDE. ;IC50 value: 0.37 nM [1];Target: PDE10APDE10A subcutaneously administrated at dose of 1 mg/kg elevates striatal cGMP about 3 fold in male CD-1 mice, while PDE10A subcutaneously administrated at dose of 3.2 mg/kg displays a maximal elevation of striatal cGMP approximately a 5-fold increase in male CD-1 mice. PDE10A intravenous injected at a dose of 0.1 mg/kg in Sprague-Dawley rats displays clearance of 36 ml/min/Kg, DE10A intravenous injected at a dose of 0.3 mg/kg in Dog Beagle displays clearance of 7.2 ml/min/Kg in vivo clearance with a moderate volume of distribution, DE10A intravenous injected at a dose of 0.03 mg/kg in Monkey Cynomolgus displays clearance of 13.9 ml/min/Kg in vivo clearance with a moderate volume of distribution. PDE10A is active with an ED50 of 1 mg/kg at a significantly lower total plasma exposure (115 nM) in the conditioned avoidance respons MedChem Express HY-50098

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 297.7±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 765.94
ACD/KOC (pH 5.5): 3986.86
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 800.23
ACD/KOC (pH 7.4): 4165.35
Polar Surface Area: 53 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 48.3±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-013  (Modified Grain method)
    Subcooled liquid VP: 2.4E-010 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):  0.2301
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -13.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5380
   Biowin2 (Non-Linear Model)     :   0.1241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0596  (months      )
   Biowin4 (Primary Survey Model) :   3.3399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2257
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1368
 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):  3.2E-008 Pa (2.4E-010 mm Hg)
  Log Koa (Koawin est  ): 18.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.8 
       Octanol/air (Koa) model:  1.23E+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 =  95.3418 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 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    :  7.294E+006
      Log Koc:  6.863 

 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 = 3.060 (BCF = 1149)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.126E+012  hours   (1.303E+011 days)
    Half-Life from Model Lake : 3.411E+013  hours   (1.421E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       9.37e-006       2.69         1000       
   Water     6.6             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.37e+003 hr


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