ChemSpider 2D Image | Senicapoc | C20H15F2NO

Senicapoc

  • Molecular FormulaC20H15F2NO
  • Average mass323.336 Da
  • Monoisotopic mass323.112183 Da
  • ChemSpider ID187516

More details:






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

2,2-Bis(4-fluorophenyl)-2-phenylacetamide [ACD/IUPAC Name]
2,2-Bis(4-fluorophényl)-2-phénylacétamide [French] [ACD/IUPAC Name]
2,2-Bis(4-fluorphenyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
289656-45-7 [RN]
8757
Benzeneacetamide, 4-fluoro-α-(4-fluorophenyl)-α-phenyl- [ACD/Index Name]
TS6G201A6Q
[289656-45-7]
2,2-Bis(4-fluorophenyl)-2-phenyl-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICA-17043 [DBID]
CCRIS 4693 [DBID]
ICA 17043 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11404]
    • Safety:

      20/21/22 Novochemy [NC-11404]
      20/21/36/37/39 Novochemy [NC-11404]
      GHS07; GHS09 Novochemy [NC-11404]
      H304; H403 Novochemy [NC-11404]
      IRRITANT Matrix Scientific 094238
      P301+P310; P337+P313 Novochemy [NC-11404]
      R22 Novochemy [NC-11404]
      Warning Novochemy [NC-11404]
    • Bio Activity:

      Membrane Tranporter/Ion Channel MedChem Express HY-50694
      Membrane Tranporter/Ion Channel; MedChem Express HY-50694
      Potassiun Channel MedChem Express HY-50694
      Senicapoc(ICA17043) is a potent and selective Gardos channel blocker; blocked Ca(2+)-induced rubidium flux from human RBCs/ inhibited RBC dehydration with IC50s of 11 nM/30 nM, respectively. MedChem Express
      Senicapoc(ICA17043) is a potent and selective Gardos channel blocker; blocked Ca(2+)-induced rubidium flux from human RBCs/ inhibited RBC dehydration with IC50s of 11 nM/30 nM, respectively.; IC50 value: 11/30 nM [1]; Target: Gardos channel; in vitro: ICA-17043 blocked Ca(2+)-induced rubidium flux from human RBCs with an IC(50) value of 11 +/- 2 nM (CLT IC(50) = 100 +/- 12 nM) and inhibited RBC dehydration with an IC(50) of 30 +/- 20 nM [1].; in vivo: In a transgenic mouse model of sickle cell disease (SAD), treatment with ICA-17043 (10 mg/kg orally, twice a day) for 21 days showed a marked and constant inhibition of the Gardos channel activity (with an average inhibition of 90% +/- 27%, P <.005), an increase in RBC K(+) content (from 392 +/- 19.9 to 479.2 +/- 40 mmol/kg hemoglobin [Hb], P <.005), a significant increase in hematocrit (Hct) (from 0.435 +/- 0.007 to 0.509 +/- 0.022 [43.5% +/- 0.7% to 50.9% +/- 2.2%], P <.005), a decrease in mean corpuscular hemoglobin concentration (MCHC) (from 340 +/- 9.0 to 300 +/- 15 g/L [34.0 +/- 0.9 to 30 +/- 1.5 g/dL], P <.05), and a left-shift in RBC density curves [1]. MedChem Express HY-50694
      Senicapoc(ICA17043) is a potent and selective Gardos channel blocker; blocked Ca(2+)-induced rubidium flux from human RBCs/ inhibited RBC dehydration with IC50s of 11 nM/30 nM, respectively.;IC50 value: 11/30 nM [1];Target: Gardos channel;In vitro: ICA-17043 blocked Ca(2+)-induced rubidium flux from human RBCs with an IC(50) value of 11 +/- 2 nM (CLT IC(50) = 100 +/- 12 nM) and inhibited RBC dehydration with an IC(50) of 30 +/- 20 nM [1].;In vivo: In a transgenic mouse model of sickle cell disease (SAD), treatment with ICA-17043 (10 mg/kg orally, twice a day) for 21 days showed a marked and constant inhibition of the Gardos channel activity (with an average inhibition of 90% +/- 27%, P <.005), an increase in RBC K(+) content (from 392 +/- 19.9 to 479.2 +/- 40 mmol/kg hemoglobin [Hb], P <.005), a significant increase in hematocrit (Hct) (from 0.435 +/- 0.007 to 0.509 +/- 0.022 [43.5% +/- 0.7% to 50.9% +/- 2.2%], P <.005), a decrease in mean corpuscular hemoglobin concentration (M MedChem Express HY-50694

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.4±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 504.93
ACD/KOC (pH 5.5): 2996.23
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 504.93
ACD/KOC (pH 7.4): 2996.23
Polar Surface Area: 43 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 258.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.63E-007 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):  2.096
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.870E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8721
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4264  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0860
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0884
 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):  3.51E-005 Pa (2.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0856 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1559 E-12 cm3/molecule-sec
      Half-Life =     0.880 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.948E+005
      Log Koc:  5.952 

 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 = 2.573 (BCF = 374.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+008  hours   (5.476E+006 days)
    Half-Life from Model Lake : 1.434E+009  hours   (5.974E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       7.02e-005       21.1         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 8.32e+003 hr




                    

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