ChemSpider 2D Image | JNK Inhibitor IX | C20H16N2OS

JNK Inhibitor IX

  • Molecular FormulaC20H16N2OS
  • Average mass332.419 Da
  • Monoisotopic mass332.098328 Da
  • ChemSpider ID670664

More details:

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

1-Naphthalenecarboxamide, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)- [ACD/Index Name]
312917-14-9 [RN]
JNK Inhibitor IX
N-(3-Cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-1-naphtamide [French] [ACD/IUPAC Name]
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-naphthamide [ACD/IUPAC Name]
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
[312917-14-9] [RN]
5a
AC1LG8KT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01816608 [DBID]
ZINC00244029 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      JNK inhibitor TargetMol T2234

    • Bio Activity:

      Enzymes Tocris Bioscience 2827
      JNK MedChem Express HY-15881
      JNK3/2 TargetMol T2234
      Kinases Tocris Bioscience 2827
      MAPK Family Tocris Bioscience 2827
      MAPK Signaling TargetMol T2234
      MAPK; MedChem Express HY-15881
      Selective inhibitor of JNK2 and JNK3 Tocris Bioscience 2827
      Selective inhibitor of JNK2 and JNK3 (pIC50 values are 6.7, 6.5, <5.0 and <4.8 for JNK3, JNK2, JNK1 and p38? respectively). Displays no significant activity at a range of other protein kinases includi ng EGFR, ErbB2, cdk2, PLK-1 and Src (pIC50 < 5.0). Tocris Bioscience 2827
      Selective inhibitor of JNK2 and JNK3 (pIC50 values are 6.7, 6.5, <5.0 and <4.8 for JNK3, JNK2, JNK1 and p38? respectively). Displays no significant activity at a range of other protein kinases including EGFR, ErbB2, cdk2, PLK-1 and Src (pIC50 < 5.0). Tocris Bioscience 2827
      Selective inhibitor of JNK2 and JNK3 (pIC50 values are 6.7, 6.5, <5.0 and <4.8 for JNK3, JNK2, JNK1 and p38alpha respectively). Displays no significant activity at a range of other protein kinases including EGFR, ErbB2, cdk2, PLK-1 and Src (pIC50 < 5.0). Tocris Bioscience 2827

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.2±28.7 °C
Index of Refraction: 1.699
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2562.01
ACD/KOC (pH 5.5): 9582.03
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2561.94
ACD/KOC (pH 7.4): 9581.77
Polar Surface Area: 81 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 66.9±5.0 dyne/cm
Molar Volume: 250.2±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-012  (Modified Grain method)
    Subcooled liquid VP: 7.52E-010 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):  1.755
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.598E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -8.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1064
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0579
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8799
 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):  1E-007 Pa (7.52E-010 mm Hg)
  Log Koa (Koawin est  ): 12.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.9 
       Octanol/air (Koa) model:  0.676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.4901 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.579E+004
      Log Koc:  4.661 

 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 = 2.355 (BCF = 226.5)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.288E+007  hours   (5.365E+005 days)
    Half-Life from Model Lake : 1.405E+008  hours   (5.853E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.048           1.26         1000       
   Water     16.4            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  3.61            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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