ChemSpider 2D Image | A-803467 | C19H16ClNO4

A-803467

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID13166955

More details:






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

2-Furancarboxamide, 5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)- [ACD/Index Name]
5-(4-Chlorophenyl)-N-(3,5-dimethoxyphenyl)-2-furamide [ACD/IUPAC Name]
5-(4-Chlorophényl)-N-(3,5-diméthoxyphényl)-2-furamide [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-N-(3,5-dimethoxyphenyl)-2-furamid [German] [ACD/IUPAC Name]
5-4(-Chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide
944261-79-4 [RN]
A-803467
MFCD10574689 [MDL number]
[944261-79-4]
4-Iodo-2-methoxyaniline [ACD/IUPAC Name]
More...

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

339LBH1395 [DBID]
CCRIS 4693 [DBID]
UNII:339LBH1395 [DBID]
UNII-339LBH1395 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1915
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1915
      no pictogram Axon Medchem 1915
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1915
      Warning Axon Medchem 1915
    • Target Organs:

      Sodium Channel inhibitor TargetMol T2024
    • Bio Activity:

      A 803467 is a selective Nav1.8 sodium channel blocker with an IC50 of 8 nM; over 100-fold more selective vs. MedChem Express http://www.medchemexpress.com/BMS-509744.html, HY-11079
      A 803467 is a selective Nav1.8 sodium channel blocker with an IC50 of 8 nM; over 100-fold more selective vs. human Nav1.2, 1.3, 1.5 and 1.7. ;IC50 value: 8 nM;Target: Nav1.8 sodium channelA 803467 dose-dependently reduces behavioral responses in a variety of neuropathic and inflammatory pain models. MedChem Express HY-11079
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1007
      Ion Channels Tocris Bioscience 2976
      Ion channels/Voltage-gated ion channel/Sodium Channels Hello Bio HB1007
      Membrane Transporter/Ion Channel MedChem Express HY-11079
      Membrane Transporter/Ion Channel TargetMol T2024
      Membrane Transporter/Ion Channel; MedChem Express HY-11079
      Na(V1.8) channel TargetMol T2024
      Potent and selective voltage-dependent Na<sub>v</sub>1.8 channel inhibitor (IC<sub>50</sub> = 8 nM). Shows >100-fold selectivity over Na<sub>v</sub>1.3, Na<sub>v</sub>1.7, Na<sub>v</sub>1.5 and Na<sub>v</sub>1.2 channels. Blocks tetrodotoxin resistant currents (IC<sub>50</sub> = 140 nM). Shows antinociceptive actions. Hello Bio HB1007
      Potent, selective Na<sub>v</sub>1.8 channel inhibitor Hello Bio HB1007
      Selective blocker of NaV1.8 channels (IC50 values are 8, 2450, 6740, 7340 and 7380 nM for hNaV1.8, hNaV1.3, hNaV1.7, hNaV1.5 and hNaV1.2 channels respectively). Shows no significant activity against T RPV1, P2X2/3, CaV2.2 and KCNQ2/3 channels. Antinociceptive; potently attenuates mechanical allodynia in two models of neuropathic pain following i.p. administration. Tocris Bioscience 2976
      Selective blocker of NaV1.8 channels (IC50 values are 8, 2450, 6740, 7340 and 7380 nM for hNaV1.8, hNaV1.3, hNaV1.7, hNaV1.5 and hNaV1.2 channels respectively). Shows no significant activity against TRPV1, P2X2/3, CaV2.2 and KCNQ2/3 channels. Antinociceptive; potently attenuates mechanical allodynia in two models of neuropathic pain following i.p. administration. Tocris Bioscience 2976
      Selective NaV1.8 channel blocker Tocris Bioscience 2976
      Sodium Channel MedChem Express HY-11079
      Sodium Channels Tocris Bioscience 2976
      Voltage-gated Sodium Channels Tocris Bioscience 2976

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

Density: 1.3±0.1 g/cm3
Boiling Point: 450.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.3±28.7 °C
Index of Refraction: 1.611
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1504.41
ACD/KOC (pH 5.5): 6545.71
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1504.35
ACD/KOC (pH 7.4): 6545.43
Polar Surface Area: 61 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 276.3±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-011  (Modified Grain method)
    Subcooled liquid VP: 7.34E-009 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):  0.9861
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -11.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8688
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0314  (months      )
   Biowin4 (Primary Survey Model) :   3.5259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2457
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7960
 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):  9.79E-007 Pa (7.34E-009 mm Hg)
  Log Koa (Koawin est  ): 15.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6102
      Log Koc:  3.785 

 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 = 2.682 (BCF = 480.8)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.558E+009  hours   (1.899E+008 days)
    Half-Life from Model Lake : 4.972E+010  hours   (2.072E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000194        1.27         1000       
   Water     7.92            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.05            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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