ChemSpider 2D Image | ADX-47273 | C20H17F2N3O2

ADX-47273

  • Molecular FormulaC20H17F2N3O2
  • Average mass369.365 Da
  • Monoisotopic mass369.128876 Da
  • ChemSpider ID9557988
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4-Fluorophenyl){(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}methanone [ACD/IUPAC Name]
(4-Fluorophényl){(3S)-3-[3-(4-fluorophényl)-1,2,4-oxadiazol-5-yl]-1-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl){(3S)-3-[3-(4-fluorphenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}methanon [German] [ACD/IUPAC Name]
4C4P7L0W63
851881-60-2 [RN]
ADX-47273 [Wiki]
Methanone, (4-fluorophenyl)[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]- [ACD/Index Name]
UNII:4C4P7L0W63
(3S)-1-(4-fluorobenzoyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine
(4-fluorophenyl)[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl]-methanone
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ADX-47273 is a positive allosteric modulator selective for the metabotropic glutamate receptor subtype mGluR5(EC50=170 nM). MedChem Express
      ADX-47273 is a positive allosteric modulator selective for the metabotropic glutamate receptor subtype mGluR5(EC50=170 nM).; IC50 value: 170 nM(EC50) [1] [2]; Target: positive allosteric modulator (PAM) of mGluR5; in vitro: ADX-47273 increased (9-fold) the response to threshold concentration of glutamate (50 nM) in fluorometric Ca(2+) assays (EC(50) = 170 nM) in human embryonic kidney 293 cells expressing rat mGlu5. MedChem Express HY-13058
      ADX-47273 is a positive allosteric modulator selective for the metabotropic glutamate receptor subtype mGluR5(EC50=170 nM).;IC50 value: 170 nM(EC50) [1] [2];Target: positive allosteric modulator (PAM) of mGluR5;In vitro: ADX-47273 increased (9-fold) the response to threshold concentration of glutamate (50 nM) in fluorometric Ca(2+) assays (EC(50) = 170 nM) in human embryonic kidney 293 cells expressing rat mGlu5. ADX47273 dose-dependently shifted mGlu5 receptor glutamate response curve to the left (9-fold at 1 microM) and competed for binding of [(3)H]2-methyl-6-(phenylethynyl)pyridine (K(i) = 4.3 microM), but not [(3)H]quisqualate [2]. ;In vivo: ADX47273 increased extracellular signal-regulated kinase and cAMP-responsive element-binding protein phosphorylation in hippocampus and prefrontal cortex, both of which are critical for glutamate-mediated signal transduction mechanisms. In models sensitive to antipsychotic drug treatment, ADX47273 reduced rat-conditioned avoidance respond MedChem Express HY-13058
      GPCR/G protein MedChem Express HY-13058
      GPCR/G protein; MedChem Express HY-13058
      mGluR MedChem Express HY-13058

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 280.9±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.42
ACD/KOC (pH 5.5): 1336.28
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.42
ACD/KOC (pH 7.4): 1336.28
Polar Surface Area: 59 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 281.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-010  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  3.845
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7835
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4400  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0567
 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):  9.43E-006 Pa (7.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  61.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1528 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.493E+005
      Log Koc:  5.174 

 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 = 2.086 (BCF = 121.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.778E+009  hours   (1.158E+008 days)
    Half-Life from Model Lake : 3.031E+010  hours   (1.263E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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-005       6.73         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.74e+003 hr




                    

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