ChemSpider 2D Image | OXSI 2 | C18H15N3O3S

OXSI 2

  • Molecular FormulaC18H15N3O3S
  • Average mass353.395 Da
  • Monoisotopic mass353.083405 Da
  • ChemSpider ID4925379

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-[(1-Methyl-1H-indol-3-yl)methylen]-2-oxo-5-indolinsulfonamid [German] [ACD/IUPAC Name]
(3Z)-3-[(1-Methyl-1H-indol-3-yl)methylene]-2-oxo-5-indolinesulfonamide [ACD/IUPAC Name]
(3Z)-3-[(1-Méthyl-1H-indol-3-yl)méthylène]-2-oxo-5-indolinesulfonamide [French] [ACD/IUPAC Name]
(3Z)-3-[(1-methyl-1H-indol-3-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
1H-Indole-5-sulfonamide, 2,3-dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2-oxo-, (3Z)- [ACD/Index Name]
3-(1-Methylindol-3-ylmethylene)-2-oxo-2,3-dihydroindole-5-sulfonic acid amide
3-[(1-methyl-3-indolyl)methylidene]-2-oxo-1H-indole-5-sulfonamide
622387-85-3 [RN]
OXSI 2
Syk Inhibitor
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 6012
      Kinases Tocris Bioscience 6012
      Potent Syk kinase inhibitor (IC50 = 14 nM). Inhibits assembly of NLRP3 inflammasomes induced by Nigericin (Cat.No. 4312). Also inhibits the activation of caspase-1, IL-1beta processing and release, mitochondrial ROS generation and pyroptic cell death in mouse macrophage cells. Tocris Bioscience 6012
      Potent Syk kinase inhibitor; also inhibits assembly of NLRP3 inflammasomes Tocris Bioscience 6012
      Syk Kinase Tocris Bioscience 6012

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.38
ACD/KOC (pH 5.5): 301.15
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.32
ACD/KOC (pH 7.4): 300.28
Polar Surface Area: 103 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 63.8±7.0 dyne/cm
Molar Volume: 237.2±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-013  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  335.3
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4835.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.190E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -14.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7895
   Biowin2 (Non-Linear Model)     :   0.6641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1463
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5826
 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):  1.09E-008 Pa (8.18E-011 mm Hg)
  Log Koa (Koawin est  ): 15.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  275 
       Octanol/air (Koa) model:  1.26E+003 
   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 = 324.4504 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.736 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530001 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   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    :  7.374E+004
      Log Koc:  4.868 

 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 = 0.424 (BCF = 2.652)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.034E+012  hours   (3.347E+011 days)
    Half-Life from Model Lake : 8.764E+013  hours   (3.652E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.05e-005       0.607        1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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