ChemSpider 2D Image | Emapunil | C23H23N5O2

Emapunil

  • Molecular FormulaC23H23N5O2
  • Average mass401.461 Da
  • Monoisotopic mass401.185181 Da
  • ChemSpider ID4938297

More details:






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

226954-04-7 [RN]
8432
9H-Purine-9-acetamide, N-ethyl-7,8-dihydro-7-methyl-8-oxo-2-phenyl-N-(phenylmethyl)- [ACD/Index Name]
émapunil [French] [INN]
emapunilo [Spanish] [INN]
emapunilum [Latin] [INN]
N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamid [German] [ACD/IUPAC Name]
N-Benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide [ACD/IUPAC Name]
N-Benzyl-N-éthyl-2-(7-méthyl-8-oxo-2-phényl-7,8-dihydro-9H-purin-9-yl)acétamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OG837L732J [DBID]
UNII-OG837L732J [DBID]
UNII:OG837L732J [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Translocator protein TargetMol T2371
    • Bio Activity:

      Emapunil(AC-5216;XBD-173) is a translocator protein MedChem Express
      Emapunil(AC-5216;XBD-173) is a translocator protein; [TSPO (18 kDa)] ligand.; IC50 value:; Target: TSPO ligand; XBD173 enhanced gamma-aminobutyric acid-mediated neurotransmission and counteracted induced panic attacks in rodents in the absence of sedation and tolerance development. MedChem Express HY-15527
      Emapunil(AC-5216;XBD-173) is a translocator protein[TSPO (18 kDa)] ligand.;IC50 value:;Target: TSPO ligandXBD173 enhanced gamma-aminobutyric acid-mediated neurotransmission and counteracted induced panic attacks in rodents in the absence of sedation and tolerance development. XBD173 also exerted antipanic activity in humans and, in contrast to benzodiazepines, did not cause sedation or withdrawal symptoms [1]. The selective TSPO ligand, XBD173 (AC-5216, Emapunil), exerts anxiolytic effects not only in animal models, but also in human volunteers [2]. MedChem Express HY-15527
      GABAA and A-rho Receptors Tocris Bioscience 5281
      Ion Channels Tocris Bioscience 5281
      Ligand of translocator protein (TSPO, peripheral benzodiazepine receptor). Exhibits high affinity for TSPO in rat whole brain (Ki = 0.297 nM), and high potency against human and rat glial TSPO (IC50 v alues are 2.73 and 3.04 nM respectively). Displays no noticeable binding to a number of other receptors, transporters or ion channels. Also displays anxiolytic and antidepressant effects in rodent mod els, without inducing benzodiazepine-like adverse effects. Tocris Bioscience 5281
      Ligand of translocator protein (TSPO, peripheral benzodiazepine receptor). Exhibits high affinity for TSPO in rat whole brain (Ki = 0.297 nM), and high potency against human and rat glial TSPO (IC50 values are 2.73 and 3.04 nM respectively). Displays no noticeable binding to a number of other receptors, transporters or ion channels. Also displays anxiolytic and antidepressant effects in rodent models, without inducing benzodiazepine-like adverse effects. Tocris Bioscience 5281
      Ligand-gated Ion Channels Tocris Bioscience 5281
      Other Pharmacology Tocris Bioscience 5281
      Others MedChem Express HY-15527
      Others TargetMol T2371
      Selective TSPO ligand Tocris Bioscience 5281
      Translocator Protein Tocris Bioscience 5281
      TSPO ligand TargetMol T2371

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.1±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.57
ACD/KOC (pH 5.5): 686.11
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.00
ACD/KOC (pH 7.4): 690.66
Polar Surface Area: 70 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 321.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  10.59
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -15.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0227
   Biowin2 (Non-Linear Model)     :   0.9733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2213
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4597
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  3.23E+005 
   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 =  35.0355 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.663 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    :  2.532E+004
      Log Koc:  4.403 

 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 = 1.511 (BCF = 32.42)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.501E+013  hours   (3.542E+012 days)
    Half-Life from Model Lake : 9.274E+014  hours   (3.864E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1.34e-006       7.33         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.23            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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