ChemSpider 2D Image | Necrostatin 2 | C13H12ClN3O2

Necrostatin 2

  • Molecular FormulaC13H12ClN3O2
  • Average mass277.706 Da
  • Monoisotopic mass277.061798 Da
  • ChemSpider ID9463921
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5R)-5-[(7-Chlor-1H-indol-3-yl)methyl]-3-methyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5R)-5-[(7-Chloro-1H-indol-3-yl)methyl]-3-methyl-2,4-imidazolidinedione [ACD/IUPAC Name]
(5R)-5-[(7-Chloro-1H-indol-3-yl)méthyl]-3-méthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione
2,4-Imidazolidinedione, 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-, (5R)- [ACD/Index Name]
852391-19-6 [RN]
Necrostatin 2
Necrostatin-2
(5R)?-5-?[(7-?chloro-?1H-?indol-?3-?yl)?methyl]?-?3-?methyl-?2,?4-?Imidazolidinedione
(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2,4-Imidazolidinedione, 11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio.83-comp11 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Harmful/Irritant/Light Sensitive/Store at -20?C SynQuest 4H53-5-R0
      TBC SynQuest 4H53-5-R0
    • Bio Activity:

      Apoptosis MedChem Express HY-14622
      Apoptosis; MedChem Express HY-14622
      Necrostatin 2 is a potent necroptosis inhibitor with EC50 of 50 nM. MedChem Express
      Necrostatin 2 is a potent necroptosis inhibitor with EC50 of 50 nM.; IC50 Value: 50 nM (EC50) [1]; Target: TNF-alpha; Necrostatin 2 is a potent in vitro necroptosis inhibitors (exemplified by 1, EC50-0.05 uM) that also were efficacious in an animal model of ischemic stroke. MedChem Express HY-14622
      Necrostatin 2 is a potent necroptosis inhibitor with EC50 of 50 nM.;IC50 Value: 50 nM (EC50) [1];Target: TNF-alphaNecrostatin 2 is a potent in vitro necroptosis inhibitors (exemplified by 1, EC50-0.05 uM) that also were efficacious in an animal model of ischemic stroke. Many Necroptosis inhibitor derivatives are designed for researchers.Necroptosis is a regulated caspase-independent cell death mechanism that results in morphological features resembling necrosis. It can be induced in a FADD-deficient variant of human Jurkat T cells treated with TNF-a. 5-(1H-Indol-3-ylmethyl)-2-thiohydantoins and 5-(1H-indol-3-ylmethyl)hydantoins were found to be potent necroptosis inhibitors (called necrostatins). MedChem Express HY-14622
      TNF-alpha MedChem Express HY-14622

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.65
ACD/KOC (pH 5.5): 364.78
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 24.94
ACD/KOC (pH 7.4): 341.30
Polar Surface Area: 65 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 191.5±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-011  (Modified Grain method)
    Subcooled liquid VP: 6.06E-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):  394
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.081E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -11.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4876
   Biowin2 (Non-Linear Model)     :   0.0852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1178
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1098
 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):  8.08E-007 Pa (6.06E-009 mm Hg)
  Log Koa (Koawin est  ): 13.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3304 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2932
      Log Koc:  3.467 

 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 = 0.763 (BCF = 5.791)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.168E+010  hours   (9.034E+008 days)
    Half-Life from Model Lake : 2.365E+011  hours   (9.855E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       9.75e-005       1.94         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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