ChemSpider 2D Image | Idalopirdine | C20H19F5N2O

Idalopirdine

  • Molecular FormulaC20H19F5N2O
  • Average mass398.370 Da
  • Monoisotopic mass398.141754 Da
  • ChemSpider ID19878969

More details:

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

[2-(6-fluoro-1H-indol-3-yl)ethyl]({[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl})amine
1H-Indole-3-ethanamine, 6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]- [ACD/Index Name]
2-(6-Fluor-1H-indol-3-yl)-N-[3-(2,2,3,3-tetrafluorpropoxy)benzyl]ethanamin [German] [ACD/IUPAC Name]
2-(6-Fluoro-1H-indol-3-yl)-N-[3-(2,2,3,3-tetrafluoropropoxy)benzyl]ethanamine [ACD/IUPAC Name]
2-(6-Fluoro-1H-indol-3-yl)-N-[3-(2,2,3,3-tétrafluoropropoxy)benzyl]éthanamine [French] [ACD/IUPAC Name]
467459-31-0 [RN]
59WCJ0YNWM
idalopirdina [Spanish] [INN]
idalopirdine [French] [INN]
Idalopirdine [INN] [USAN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9866 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      5-HT Receptor MedChem Express HY-14338
      GPCR/G protein MedChem Express HY-14338
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14338
      Lu AE58054 is an in-vitro potency and selectivity, in-vivo binding affinity and effect of the 5-HT(6)R antagonist with a Ki value of 0.83 nM. MedChem Express
      Lu AE58054 is an in-vitro potency and selectivity, in-vivo binding affinity and effect of the 5-HT(6)R antagonist with a Ki value of 0.83 nM.; IC50 Value: 0.83 nm[1]; Target: 5-HT(6)R; in vitro: Lu AE58054 displayed high affinity to the human 5-HT(6) receptor (5-HT(6)R) with a Ki of 0.83 nm. MedChem Express HY-14338
      Lu AE58054 is an in-vitro potency and selectivity, in-vivo binding affinity and effect of the 5-HT(6)R antagonist with a Ki value of 0.83 nM.;IC50 Value: 0.83 nm[1];Target: 5-HT(6)R;In vitro: Lu AE58054 displayed high affinity to the human 5-HT(6) receptor (5-HT(6)R) with a Ki of 0.83 nm. In a 5-HT(6) GTPgammaS efficacy assay Lu AE58054 showed no agonist activity, but demonstrated potent inhibition of 5-HT-mediated activation. Besides medium affinity to adrenergic alpha(1A)- and alpha(1B)-adrenoreceptors, Lu AE58054 demonstrated >50-fold selectivity for more than 70 targets examined[1].;In vivo: Orally administered Lu AE58054 potently inhibited striatal in-vivo binding of the 5-HT(6) antagonist radioligand [(3)H]Lu AE60157, with an ED(50) of 2.7 mg/kg. Steady-state modelling of an acute pharmacokinetic/5-HT(6)R occupancy time-course experiment indicated a plasma EC(50) value of 20 ng/ml. Administration of Lu AE58054 in a dose range (5-20 mg/kg p.o.) leading to above 65% striatal 5 MedChem Express HY-14338

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.7±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.64
ACD/KOC (pH 5.5): 6.97
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 27.91
ACD/KOC (pH 7.4): 118.55
Polar Surface Area: 37 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 304.2±3.0 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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-008  (Modified Grain method)
    Subcooled liquid VP: 8.65E-007 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):  1.762
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.051E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -8.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0956
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5912  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0875
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1493
 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):  0.000115 Pa (8.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.2853 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.75E+006
      Log Koc:  6.829 

 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 = 3.139 (BCF = 1378)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.591E+007  hours   (1.08E+006 days)
    Half-Life from Model Lake : 2.827E+008  hours   (1.178E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000143        1.03         1000       
   Water     2.94            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  14              3.89e+004    0          
     Persistence Time: 9.34e+003 hr

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