ChemSpider 2D Image | VU 29 | C22H16N4O3

VU 29

  • Molecular FormulaC22H16N4O3
  • Average mass384.387 Da
  • Monoisotopic mass384.122253 Da
  • ChemSpider ID9785437

More details:

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

890764-36-0 [RN]
Benzamide, N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-nitro- [ACD/Index Name]
N-(1,3-Diphenyl-1H-pyrazol-5-yl)-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-(1,3-Diphenyl-1H-pyrazol-5-yl)-4-nitrobenzamide [ACD/IUPAC Name]
N-(1,3-Diphényl-1H-pyrazol-5-yl)-4-nitrobenzamide [French] [ACD/IUPAC Name]
N-(2,5-diphenylpyrazol-3-yl)-4-nitrobenzamide
VU 29
VU-29
[890764-36-0] [RN]
4-nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      <p>VU 29 is a a potent mGlu<sub>5</sub> receptor positive allosteric modulator (EC<sub>50</sub> = 9 nM). It selectively potentiates mGlu<sub>5</sub> over mGlu<sub>1</sub> and mGlu<sub>2</sub> receptors (EC<sub>50</sub> values are 557 nM and 1.51 &micro;M for mGlu<sub>1</sub> and mGlu<sub>2</sub> receptors respectively). <a href=/cdppb.html title=CDPPB | Hello Bio target=_self>CDPPB</a>&nbsp;analog.</p> <p><br />VU 29 potentiates <a href=/rs35dhpg.html title=(R,S)-3,5-DHPG | Hello Bio target=_self>DHPG</a>-induced LTP and TBS-induced LTP in rat hippocampal slices.</p> Hello Bio [HB0642]
      7-TM Receptors Tocris Bioscience 4458
      Biochemicals & small molecules/Agonists & activators Hello Bio [HB0642]
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 4458
      Glutamate (Metabotropic) Receptors Tocris Bioscience 4458
      Potent allosteric potentiator at the rat mGlu5 receptor (EC50 = 9 nM); binds to the MPEP (Cat. No. 1212) allosteric site (Ki app = 244 nM). Selective for mGlu5 over mGlu1 and mGlu2 receptors (EC50 val ues are 557 nM and 1.51 ?M for mGlu1 and mGlu2 respectively). Potentiates both DHPG-induced LTP and threshold ?-burst stimulation (TBS)-induced LTP in rat hippocampal slices. Analog of CDPPB (Cat. No. 3235). Tocris Bioscience 4458
      Potent allosteric potentiator at the rat mGlu5 receptor (EC50 = 9 nM); binds to the MPEP (Cat. No. 1212) allosteric site (Ki app = 244 nM). Selective for mGlu5 over mGlu1 and mGlu2 receptors (EC50 values are 557 nM and 1.51 ?M for mGlu1 and mGlu2 respectively). Potentiates both DHPG-induced LTP and threshold ?-burst stimulation (TBS)-induced LTP in rat hippocampal slices. Analog of CDPPB (Cat. No. 3235). Tocris Bioscience 4458
      Potent allosteric potentiator at the rat mGlu5 receptor (EC50 = 9 nM); binds to the MPEP (Cat. No. 1212) allosteric site (Ki app = 244 nM). Selective for mGlu5 over mGlu1 and mGlu2 receptors (EC50 values are 557 nM and 1.51 muM for mGlu1 and mGlu2 respectively). Potentiates both DHPG-induced LTP and threshold theta-burst stimulation (TBS)-induced LTP in rat hippocampal slices. Analog of CDPPB (Cat. No. 3235). Tocris Bioscience 4458
      Potent mGlu<sub>5</sub> positive allosteric modulator Hello Bio [HB0642]
      Potent mGlu5 allosteric potentiator Tocris Bioscience 4458
      Receptors & Transporters/G protein coupled receptors/Metabotropic glutamate/Group I (mGlu<sub>5</sub>, mGlu<sub>1</sub>) Hello Bio [HB0642]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 545.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±28.7 °C
Index of Refraction: 1.670
Molar Refractivity: 110.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1509.13
ACD/KOC (pH 5.5): 6560.41
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1509.07
ACD/KOC (pH 7.4): 6560.13
Polar Surface Area: 93 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 295.3±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-014  (Modified Grain method)
    Subcooled liquid VP: 2.25E-011 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):  0.4802
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.003E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -16.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7258
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1699  (months      )
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3691
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9409
 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):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 20.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  8.39E+007 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  3.584E+004
      Log Koc:  4.554 

 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 = 2.466 (BCF = 292.2)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+015  hours   (5.188E+013 days)
    Half-Life from Model Lake : 1.358E+016  hours   (5.659E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       3.15e-007       1.28         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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