ChemSpider 2D Image | SB415286 | C16H10ClN3O5

SB415286

  • Molecular FormulaC16H10ClN3O5
  • Average mass359.721 Da
  • Monoisotopic mass359.030884 Da
  • ChemSpider ID3420702

More details:

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

1H-Pyrrole-2,5-dione, 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)- [ACD/Index Name]
264218-23-7 [RN]
3-[(3-Chlor-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-[(3-Chloro-4-hydroxyphenyl)??amino]-4-(2-nitrophenyl)-1H-pyrrol-2,5-dione
3-[(3-Chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-[(3-Chloro-4-hydroxyphényl)amino]-4-(2-nitrophényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
MFCD04039789
SB415286
[264218-23-7] [RN]
More...

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

SB 415286 [DBID]
SB-415286 [DBID]
Bio2_000236 [DBID]
Bio2_000716 [DBID]
EU-0100481 [DBID]
KBio2_000236 [DBID]
KBio2_002804 [DBID]
KBio2_005372 [DBID]
KBio3_000471 [DBID]
KBio3_000472 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 1617

    • Chemical Class:

      A member of the class of maleimides carrying 3-chloro-4-hydroxyphenylamino and 2-nitrophenyl substituents at positions 3 and 4 respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91107, CHEBI:91107

    • Bio Activity:

      Enzymes Tocris Bioscience 1617
      Glycogen Synthase Kinase 3 Tocris Bioscience 1617
      GSK-3 MedChem Express HY-15438
      Kinases Tocris Bioscience 1617
      PI3K/Akt/mTOR MedChem Express HY-15438
      PI3K/Akt/mTOR; Wnt/Hedgehog/Notch; MedChem Express HY-15438
      Potent and selective glycogen synthase kinase-3 (GSK-3) inhibitor (Ki = 31 nM for GSK-3?); competes with ATP. Has minimal activity against 24 other protein kinases (IC50 > 10 ? M). Stimulates glycogen synthesis, gene transcription and is neuroprotective. Tocris Bioscience 1617
      Potent and selective glycogen synthase kinase-3 (GSK-3) inhibitor (Ki = 31 nM for GSK-3?); competes with ATP. Has minimal activity against 24 other protein kinases (IC50 > 10 ? M). Stimulates glycogen synthesis, gene transcription and is neuroprotective. Tocris Bioscience 1617
      Potent and selective glycogen synthase kinase-3 (GSK-3) inhibitor (Ki = 31 nM for GSK-3alpha); competes with ATP. Has minimal activity against 24 other protein kinases (IC50 > 10 mu M). Stimulates glycogen synthesis, gene transcription and is neuroprotective. Tocris Bioscience 1617
      Potent, selective GSK-3 inhibitor Tocris Bioscience 1617
      SB 415286 is a potent and selective cell-permeable, ATP-competitive inhibitor of GSK3? with an IC50 value of 78 nM (similar potency for GSK3?) and a Ki value of 31 nM. MedChem Express HY-15438

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

Density: 1.6±0.1 g/cm3
Boiling Point: 595.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 314.1±30.1 °C
Index of Refraction: 1.746
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.94
ACD/KOC (pH 5.5): 428.04
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 7.43
ACD/KOC (pH 7.4): 93.65
Polar Surface Area: 124 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 85.8±3.0 dyne/cm
Molar Volume: 218.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-017  (Modified Grain method)
    Subcooled liquid VP: 8.38E-014 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):  7.84
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  566.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.862E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -17.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0291
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9495  (months      )
   Biowin4 (Primary Survey Model) :   2.9863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5754
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6454
 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):  1.12E-011 Pa (8.38E-014 mm Hg)
  Log Koa (Koawin est  ): 19.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+005 
       Octanol/air (Koa) model:  2.18E+007 
   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 =  34.6127 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  6093
      Log Koc:  3.785 

 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 = 1.508 (BCF = 32.21)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.443E+015  hours   (2.268E+014 days)
    Half-Life from Model Lake : 5.938E+016  hours   (2.474E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       2.39e-005       4.73         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

Click to predict properties on the Chemicalize site


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