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Search term: LFBZZHVSGAHQPP-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | GYKI-52,466 | C17H15N3O2

GYKI-52,466

  • Molecular FormulaC17H15N3O2
  • Average mass293.320 Da
  • Monoisotopic mass293.116425 Da
  • ChemSpider ID3417

More details:

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

102771-26-6 [RN]
4-(8-methyl-9H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d][1,2]diazepin-5-yl)aniline
4-(8-Methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)anilin [German] [ACD/IUPAC Name]
4-(8-Methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline [ACD/IUPAC Name]
4-(8-Méthyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazépin-5-yl)aniline [French] [ACD/IUPAC Name]
4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine
Benzenamine, 4-(8-methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)- [ACD/Index Name]
GYKI-52,466 [Wiki]
1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine
10329-75-6 [RN]
More...

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

471V8NZ5X3 [DBID]
GYKI-2466 [DBID]
C15040 [DBID]
G120_SIGMA [DBID]
GYKI 52466 [DBID]
GYKI 52895 [DBID]
GYKI52466 [DBID]
GYKI-52466 [DBID]
GYKI-52466|LY303070 [DBID]
GYKI53784 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      <p style="margin-bottom: 2em;">Selective, non-competitive AMPA receptor antagonist <span>(IC</span><sub>50</sub><span>&nbsp;values are 10-20, approx. 450 and &gt;50 &mu;M for AMPA- , kainate- and NMDA-induced responses, respectively).&nbsp;</span>Inactive at NMDA receptors.</p> <p>GYKI 52466 shows anti-convulsant and neuroprotective actions. It also acts as a skeletal muscle relaxant.<span>&nbsp;The compounds is active in vivo and its effects have been shown to last from 60 to 90 min with plasma concentrations peaking within 15min and decreasing to &lt;5% of peak levels within 90min of i.p. injection.</span></p> Hello Bio HB0311
      <p style=margin-bottom: 2em;>Selective, non-competitive AMPA receptor antagonist <span>(IC</span><sub>50</sub><span>&nbsp;values are 10-20, approx. 450 and &gt;50 &mu;M for AMPA- , kainate- and NMDA-induced responses, respectively).&nbsp;</span>Inactive at NMDA receptors.</p> <p>GYKI 52466 shows anti-convulsant and neuroprotective actions. It also acts as a skeletal muscle relaxant.<span>&nbsp;The compounds is active in vivo and its effects have been shown to last from 60 to 90 min with plasma concentrations peaking within 15min and decreasing to &lt;5% of peak levels within 90min of i.p. injection.</span></p> Hello Bio HB0311
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0311
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/AMPA Hello Bio HB0311
      Selective, non-competitive AMPA receptor antagonist Hello Bio HB0311

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

Density: 1.4±0.1 g/cm3
Boiling Point: 472.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.7±28.7 °C
Index of Refraction: 1.699
Molar Refractivity: 81.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.17
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 17.38
Polar Surface Area: 69 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 210.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-009  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  2.68
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.8819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2249  (months      )
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0860
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0203
 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):  5.64E-005 Pa (4.23E-007 mm Hg)
  Log Koa (Koawin est  ): 13.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0532 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.658 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0934 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.734 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+004
      Log Koc:  4.251 

 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 = 2.636 (BCF = 432.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.831E+007  hours   (4.096E+006 days)
    Half-Life from Model Lake : 1.072E+009  hours   (4.469E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000168        1.36         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.32            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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