ChemSpider 2D Image | Resatorvid | C15H17ClFNO4S

Resatorvid

  • Molecular FormulaC15H17ClFNO4S
  • Average mass361.816 Da
  • Monoisotopic mass361.055084 Da
  • ChemSpider ID9877978

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6R)-6-[(2-Chloro-4-fluorophényl)sulfamoyl]-1-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 6-[[(2-chloro-4-fluorophenyl)amino]sulfonyl]-, ethyl ester, (6R)- [ACD/Index Name]
243984-11-4 [RN]
Ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]-1-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate
Ethyl-(6R)-6-[(2-chlor-4-fluorphenyl)sulfamoyl]-1-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
resatorvid [Spanish] [INN]
Resatorvid [INN]
résatorvid [French] [INN]
resatorvidum [Latin] [INN]
More...

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

8785 [DBID]
H2MZ648C31 [DBID]
UNII-H2MZ648C31 [DBID]
UNII:H2MZ648C31 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Immunology/Inflammation MedChem Express HY-11109
      Immunology/Inflammation; MedChem Express HY-11109
      TAK-242 (Resatorvid), a small-molecule-specific inhibitor of Toll-like receptor (TLR) 4 signaling, inhibits the production of lipopolysaccharide-induced inflammatory mediators by binding to the intrac ellular domain of TLR4. MedChem Express
      TAK-242 (Resatorvid), a small-molecule-specific inhibitor of Toll-like receptor (TLR) 4 signaling, inhibits the production of lipopolysaccharide-induced inflammatory mediators by binding to the intracellular domain of TLR4.; IC50 value: 1.1-11 nM [1]; Target: TLR4; in vitro: In RAW264.7 cells and mouse peritoneal macrophages, TAK-242 suppressed lipopolysaccharide (LPS)-induced production of NO, tumor necrosis factor-alpha (TNF-alpha), and interleukin (IL)-6, with 50% inhibitory concentration (IC50) of 1.1 to 11 nM. MedChem Express HY-11109
      TAK-242 (Resatorvid), a small-molecule-specific inhibitor of Toll-like receptor (TLR) 4 signaling, inhibits the production of lipopolysaccharide-induced inflammatory mediators by binding to the intracellular domain of TLR4.;IC50 value: 1.1-11 nM [1];Target: TLR4;In vitro: In RAW264.7 cells and mouse peritoneal macrophages, TAK-242 suppressed lipopolysaccharide (LPS)-induced production of NO, tumor necrosis factor-alpha (TNF-alpha), and interleukin (IL)-6, with 50% inhibitory concentration (IC50) of 1.1 to 11 nM. TAK-242 also suppressed the production of these cytokines from LPS-stimulated human peripheral blood mononuclear cells (PBMCs) at IC50 values from 11 to 33 nM. In addition, the inhibitory effects on the LPS-induced IL-6 and IL-12 production were similar in human PBMCs, monocytes, and macrophages. TAK-242 inhibited mRNA expression of IL-6 and TNF-alpha induced by LPS and interferon-gamma in RAW264.7 cells [1]. TAK-242 selectively bound to TLR4. The time course of the inhibit MedChem Express HY-11109
      Toll-like Receptor (TLR) MedChem Express HY-11109

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

Density: 1.4±0.1 g/cm3
Boiling Point: 462.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.42
ACD/KOC (pH 5.5): 1338.14
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 56.14
ACD/KOC (pH 7.4): 454.18
Polar Surface Area: 81 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 258.6±5.0 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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  1.427
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.672E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -6.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2429
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9263  (months      )
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1553
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1283
 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):  9.93E-005 Pa (7.45E-007 mm Hg)
  Log Koa (Koawin est  ): 11.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.0283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8679 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.180 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2542
      Log Koc:  3.405 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.515 (BCF = 327.5)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.469E+005  hours   (1.446E+004 days)
    Half-Life from Model Lake : 3.785E+006  hours   (1.577E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0211          2.01         1000       
   Water     10.1            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  4.67            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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