ChemSpider 2D Image | U0126 | C18H16N6S2

U0126

  • Molecular FormulaC18H16N6S2
  • Average mass380.490 Da
  • Monoisotopic mass380.087799 Da
  • ChemSpider ID2276356
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,3Z)-Bis{amino[(2-aminophenyl)sulfanyl]methylen}succinonitril [German] [ACD/IUPAC Name]
(2Z,3Z)-Bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile [ACD/IUPAC Name]
(2Z,3Z)-Bis{amino[(2-aminophényl)sulfanyl]méthylène}succinonitrile [French] [ACD/IUPAC Name]
(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile
218601-62-8 [RN]
Butanedinitrile, 2,3-bis[amino[(2-aminophenyl)thio]methylene]-, (2Z,3Z)- [ACD/Index Name]
U0126 [Wiki]
U-0126
(2z)-Bis{amino[(2-Aminophenyl)sulfanyl]methylidene}butanedinitrile
(2Z,3Z)-2,3-bis(amino((2-aminophenyl)thio)methylene)succinonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64208 [DBID]
AIDS186610 [DBID]
AIDS-186610 [DBID]
Bio1_000338 [DBID]
Bio1_000827 [DBID]
Bio1_001316 [DBID]
Bio2_000452 [DBID]
Bio2_000932 [DBID]
CBiol_002052 [DBID]
KBio2_000564 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2520
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2520
      no pictogram Axon Medchem 2520
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2520
      Warning Axon Medchem 2520
    • Chemical Class:

      A dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by (2-aminophenyl)sulfanyl]methylidene groups. A potent and selective non-competitive inhibitor of MAP kinase kinase. ChEBI CHEBI:64208, CHEBI:90693
      An aryl sulfide that is (2<stereo>Z</stereo>,3<stereo>Z</stereo>)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of m itogen-activated protein kinase that also exhibits anti-cancer properties. ChEBI CHEBI:64208, CHEBI:90693
    • Bio Activity:

      Enzymes Tocris Bioscience 1144
      Kinases Tocris Bioscience 1144
      MEK Tocris Bioscience 1144
      Potent and selective non-competitive inhibitor of MAP kinase kinase. Inhibits MEK-1 and MEK-2 (IC50 values of 0.07 and 0.06 ?M respectively) with little or no effect on the activities of PKC, Abl, Raf , MEKK, ERK, JNK, MKK-3, MKK-4/SEK, MKK-6, Cdk2 or Cdk4. Brain penetrant. Helps maintain human pluripotent stem cells in undifferentiated state. Also available as part of the MAPK Cascade Inhibitor To criset™ and MAPK Inhibitor Tocriset™. Negative control U0124 (Cat. No. 1868) also available. Tocris Bioscience 1144
      Potent and selective non-competitive inhibitor of MAP kinase kinase. Inhibits MEK-1 and MEK-2 (IC50 values of 0.07 and 0.06 ?M respectively) with little or no effect on the activities of PKC, Abl, Raf, MEKK, ERK, JNK, MKK-3, MKK-4/SEK, MKK-6, Cdk2 or Cdk4. Brain penetrant. Helps maintain human pluripotent stem cells in undifferentiated state. Also available as part of the MAPK Cascade Inhibitor Tocriset? and MAPK Inhibitor Tocriset?. Negative control U0124 (Cat. No. 1868) also available. Tocris Bioscience 1144
      Potent and selective non-competitive inhibitor of MAP kinase kinase. Inhibits MEK-1 and MEK-2 (IC50 values of 0.07 and 0.06 muM respectively) with little or no effect on the activities of PKC, Abl, Raf, MEKK, ERK, JNK, MKK-3, MKK-4/SEK, MKK-6, Cdk2 or Cdk4. Brain penetrant. Helps maintain human pluripotent stem cells in undifferentiated state. Also available as part of the MAPK Cascade Inhibitor Tocriset? and MAPK Inhibitor Tocriset?. Negative control U0124 (Cat. No. 1868) also available. Tocris Bioscience 1144
      Potent and selective non-competitive inhibitor of MAP kinase kinase. Inhibits MEK-1 and MEK-2 (IC50 values of 0.07 and 0.06 muM respectively) with little or no effect on the activities of PKC, Abl, Raf, MEKK, ERK, JNK, MKK-3, MKK-4/SEK, MKK-6, Cdk2 or Cdk4. Brain penetrant. Helps maintain human pluripotent stem cells in undifferentiated state. Available as part of the MAPK Cascade Inhibitor Tocriset? and MAPK Inhibitor Tocriset?. Negative Control also available. Tocris Bioscience 1144
      Potent, selective inhibitor of MEK1 and 2 Tocris Bioscience 1144

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.6±30.1 °C
Index of Refraction: 1.762
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.07
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.07
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.49
Polar Surface Area: 202 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 92.9±5.0 dyne/cm
Molar Volume: 263.2±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) =  -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-015  (Modified Grain method)
    Subcooled liquid VP: 6.16E-012 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):  1.978e+005
       log Kow used: -1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4273e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.478E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (KowWin est)
  Log Kaw used:  -17.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9726  (months      )
   Biowin4 (Primary Survey Model) :   3.0382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4596
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1284
 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):  8.21E-010 Pa (6.16E-012 mm Hg)
  Log Koa (Koawin est  ): 16.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+003 
       Octanol/air (Koa) model:  1.87E+004 
   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 = 177.4495 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.002025 E-17 cm3/molecule-sec
      Half-Life =   565.925 Days (at 7E11 mol/cm3)
   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    :  3.219E+005
      Log Koc:  5.508 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.587E+016  hours   (1.911E+015 days)
    Half-Life from Model Lake : 5.004E+017  hours   (2.085E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.3e-008        1.45         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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