ChemSpider 2D Image | Pimavanserin | C25H34FN3O2

Pimavanserin

  • Molecular FormulaC25H34FN3O2
  • Average mass427.555 Da
  • Monoisotopic mass427.263519 Da
  • ChemSpider ID8246736

More details:






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

1-(4-Fluorbenzyl)-3-(4-isobutoxybenzyl)-1-(1-methyl-4-piperidinyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methyl-4-piperidinyl)urea [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-méthyl-4-pipéridinyl)urée [French] [ACD/IUPAC Name]
1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea
706779-91-1 [RN]
8877
JZ963P0DIK
N-(4-fluorophenylmethyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl)carbamide
Nuplazid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ACP-103 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      5-HT Receptor agonist TargetMol T2076
    • Chemical Class:

      A member of the class of ureas in which three of the four hydrogens are replaced by 4-fluorobenzyl, 1-methylpiperidin-4-yl, and 4-(isopropyloxy)benzyl groups. An atypical antipsychotic that is used (i n the form of its tartrate salt) for treatment of hallucinations and delusions associated with Parkinson's disease. ChEBI CHEBI:133017
    • Bio Activity:

      5-HT Receptor MedChem Express HY-14557
      5-HT2A TargetMol T2076
      GPCR/G protein MedChem Express HY-14557
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14557
      Neuroscience TargetMol T2076
      Pimavanserin(ACP-103) is a potent and selective 5-HT2A receptor inverse agonist with mean pIC50 of with 8.7 in the cell-based functional assay. MedChem Express
      Pimavanserin(ACP-103) is a potent and selective 5-HT2A receptor inverse agonist with mean pIC50 of with 8.7 in the cell-based functional assay.; IC50 value: 8.7 pIC50 [1]; Target: 5-HT2A agonist; in vitro: ACP-103 competitively antagonized the binding of [(3)H]ketanserin to heterologously expressed human 5-HT(2A) receptors with a mean pK(i) of 9.3 in membranes and 9.70 in whole cells. MedChem Express HY-14557
      Pimavanserin(ACP-103) is a potent and selective 5-HT2A receptor inverse agonist with mean pIC50 of with 8.7 in the cell-based functional assay.;IC50 value: 8.7 pIC50 [1];Target: 5-HT2A agonist;In vitro: ACP-103 competitively antagonized the binding of [(3)H]ketanserin to heterologously expressed human 5-HT(2A) receptors with a mean pK(i) of 9.3 in membranes and 9.70 in whole cells. ACP-103 displayed potent inverse agonist activity in the cell-based functional assay receptor selection and amplification technology (R-SAT), with a mean pIC(50) of 8.7. ACP-103 demonstrated lesser affinity (mean pK(i) of 8.80 in membranes and 8.00 in whole cells, as determined by radioligand binding) and potency as an inverse agonist (mean pIC(50) 7.1 in R-SAT) at human 5-HT(2C) receptors, and lacked affinity and functional activity at 5-HT(2B) receptors, dopamine D(2) receptors, and other human monoaminergic receptors [1].;In vivo: ACP-103 attenuated head-twitch behavior (3 mg/kg p.o.), and prepulse i MedChem Express HY-14557

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.2±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 8.01
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 67.23
ACD/KOC (pH 7.4): 368.28
Polar Surface Area: 45 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 371.8±5.0 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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  0.07805
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76094 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -13.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3393
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5344  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3864
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6580
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 18.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  4.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.4581 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.724E+006
      Log Koc:  6.236 

 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 = 3.287 (BCF = 1936)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.82E+011  hours   (2.425E+010 days)
    Half-Life from Model Lake :  6.35E+012  hours   (2.646E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       1.28e-006       1.64         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 9.98e+003 hr




                    

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