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ChemSpider 2D Image | ICA 121431 | C23H19N3O3S2

ICA 121431

  • Molecular FormulaC23H19N3O3S2
  • Average mass449.545 Da
  • Monoisotopic mass449.086792 Da
  • ChemSpider ID863008

More details:

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

2,2-Diphenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2,2-Diphenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
2,2-Diphényl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
2,2-diphenyl-N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}acetamide
313254-51-2 [RN]
Benzeneacetamide, α-phenyl-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]- [ACD/Index Name]
ICA 121431
[313254-51-2] [RN]
1-Hydroxy-2-phenyl-6,7-dihydro-1H-benzo[d]imidazol-4(5H)-one oxime
2,2-diphenyl-N-(4-(N-(thiazol-2-yl)sulfamoyl)phenyl)acetamide
More...

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

AH-034/07293036 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ICA-121431 is a nanomolar potent small molecule Nav1.7 channel inhibitor with IC50 of 19 nM for rat Nav1.7, but no inhibition on human, monkey and dog Nav1.7.; IC50 value: 19 nM (rat Nav1.7) [1]; Target: rat Nav1.7 inhibitor; ICA-121431 exhibited a spectrum of inhibitory activity for Nav human channel subtypes; equipotent inhibition of Nav1.3 and Nav1.1, less potent inhibition of Nav1.2, and much weaker inhibition of Nav1.7, Nav1.6, Nav1.4, and the TTX-resistant human Nav1.5 and Nav1.8 channels (IC50s >10 ?M). MedChem Express HY-16787
      Ion Channels Tocris Bioscience 5066
      Membrane Tranporter/Ion Channel MedChem Express HY-16787
      Membrane Tranporter/Ion Channel; MedChem Express HY-16787
      Potent and selective inhibitor of human NaV1.3 and NaV1.1 channels (IC50 values are 13 and 23 nM respectively). Exhibits up to 1,000 fold selectivity against other TTX-sensitive or resistant sodium ch annels (IC50 values are >10 ?M for human NaV1.5 and NaV1.8 channels). Interacts with an inhibitory interaction site distinct from those bound by TTX and local anesthetic-like modulators. Tocris Bioscience 5066
      Potent and selective inhibitor of human NaV1.3 and NaV1.1 channels (IC50 values are 13 and 23 nM respectively). Exhibits up to 1,000 fold selectivity against other TTX-sensitive or resistant sodium channels (IC50 values are >10 ?M for human NaV1.5 and NaV1.8 channels). Interacts with an inhibitory interaction site distinct from those bound by TTX and local anesthetic-like modulators. Tocris Bioscience 5066
      Potent and selective inhibitor of human NaV1.3 and NaV1.1 channels (IC50 values are 13 and 23 nM respectively). Exhibits up to 1,000 fold selectivity against other TTX-sensitive or resistant sodium channels (IC50 values are >10 muM for human NaV1.5 and NaV1.8 channels). Interacts with an inhibitory interaction site distinct from those bound by TTX and local anesthetic-like modulators. Tocris Bioscience 5066
      Potent and selective Na<sub>v</sub>1.3 and Na<sub>v</sub>1.1 channel inhibitor (IC<sub>50</sub> = 19 nM at Na<sub>v</sub>1.3). Acts at an inhibitory interaction site. Hello Bio HB1017
      Potent and selective NaV1.3 and NaV1.1 channel blocker Tocris Bioscience 5066
      Sodium Channel MedChem Express HY-16787
      Sodium Channels Tocris Bioscience 5066
      Voltage-gated Sodium Channels Tocris Bioscience 5066

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1039.99
ACD/KOC (pH 5.5): 4985.60
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 334.11
ACD/KOC (pH 7.4): 1601.67
Polar Surface Area: 125 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 318.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-015  (Modified Grain method)
    Subcooled liquid VP: 1.31E-012 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):  0.1239
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.066E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -16.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0545
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1207  (months      )
   Biowin4 (Primary Survey Model) :   3.3458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3769
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9037
 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):  1.75E-010 Pa (1.31E-012 mm Hg)
  Log Koa (Koawin est  ): 21.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+004 
       Octanol/air (Koa) model:  2.92E+008 
   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 =  43.9901 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.918 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    :  1.334E+006
      Log Koc:  6.125 

 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 = 2.981 (BCF = 957.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.001E+015  hours   (4.171E+013 days)
    Half-Life from Model Lake : 1.092E+016  hours   (4.55E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       7.45e-006       5.83         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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