ChemSpider 2D Image | Vixotrigine | C18H19FN2O2

Vixotrigine

  • Molecular FormulaC18H19FN2O2
  • Average mass314.354 Da
  • Monoisotopic mass314.143066 Da
  • ChemSpider ID13174481
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Vixotrigine [INN] [USAN]
(5R)-5-{4-[(2-Fluorbenzyl)oxy]phenyl}-L-prolinamid [German] [ACD/IUPAC Name]
(5R)-5-{4-[(2-Fluorobenzyl)oxy]phenyl}-L-prolinamide [ACD/IUPAC Name]
(5R)-5-{4-[(2-Fluorobenzyl)oxy]phényl}-L-prolinamide [French] [ACD/IUPAC Name]
10287
2-Pyrrolidinecarboxamide, 5-[4-[(2-fluorophenyl)methoxy]phenyl]-, (2S,5R)- [ACD/Index Name]
934240-30-9 [RN]
QQS4J85K6Y
Raxatrigine
UNII:QQS4J85K6Y
More...

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

CNV 1014802 [DBID]
CNV1014802 [DBID]
GSK 1014802 [DBID]
GSK1014802 [DBID]
CNV-1014802 [DBID]
GSK-1014802 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1899
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1899
      no pictogram Axon Medchem 1899
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1899
      Warning Axon Medchem 1899
    • Bio Activity:

      CNV1014802(GSK-1014802) is a novel small molecule state-dependent sodium channel blocker; Nav1.7 sodium channel inhibitor. MedChem Express
      CNV1014802(GSK-1014802) is a novel small molecule state-dependent sodium channel blocker; Nav1.7 sodium channel inhibitor.;IC50 value: ;Target: sodium channel blockerLike lamotrigine, both GSK2 and GSK3 were able to prevent the deficit in reversal learning produced by PCP, thus confirming their potential in the treatment of cognitive symptoms of schizophrenia. However, higher doses than those required for anticonvulsant efficacy of the drugs were needed for activity in the reversal-learning model, suggesting a lower therapeutic window relative to mechanism-dependent central side effects for this indication. CNV1014802 received orphan-drug designation from the US Food and Drug Administration in July 2013. MedChem Express HY-12796
      Membrane Tranporter/Ion Channel; MedChem Express HY-12796
      Sodium Channel MedChem Express HY-12796

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.1±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 6.06
ACD/KOC (pH 7.4): 85.74
Polar Surface Area: 64 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 256.3±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.49E-008 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):  54.91
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  697.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.286E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -12.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2838
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0096  (months      )
   Biowin4 (Primary Survey Model) :   3.7335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2016
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3148
 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):  1.13E-005 Pa (8.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1769 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.907E+004
      Log Koc:  4.839 

 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 = 1.342 (BCF = 22)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.898E+010  hours   (2.458E+009 days)
    Half-Life from Model Lake : 6.434E+011  hours   (2.681E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.45e-006       2            1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr




                    

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