ChemSpider 2D Image | TAK-715 | C24H21N3OS

TAK-715

  • Molecular FormulaC24H21N3OS
  • Average mass399.508 Da
  • Monoisotopic mass399.140533 Da
  • ChemSpider ID8128383

More details:

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

303162-79-0 [RN]
Benzamide, N-[4-[2-ethyl-4-(3-methylphenyl)-5-thiazolyl]-2-pyridinyl]- [ACD/Index Name]
MFCD17012805 [MDL number]
N-(4-(2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl)-2-pyridyl)benzamide
N-{4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl}benzamid [German] [ACD/IUPAC Name]
N-{4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]-2-pyridinyl}benzamide [ACD/IUPAC Name]
N-{4-[2-Éthyl-4-(3-méthylphényl)-1,3-thiazol-5-yl]-2-pyridinyl}benzamide [French] [ACD/IUPAC Name]
N-{4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl}benzamide
TAK-715
WE92U03C5Z
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell signaling/Wnt signaling/β-catenin Hello Bio HB0599
      Enzymes/Kinase/Casein kinase Hello Bio HB0599
      Enzymes/Kinase/MAPK/p38 MAPK Hello Bio HB0599
      MAPK MedChem Express HY-10456
      MAPK ; MedChem Express HY-10456
      p38 MAPK MedChem Express HY-10456
      Potent p-38 MAP kinase inhibitor (IC<sub>50</sub> = 7.1 nM for p-38MAPK&alpha;). Also Wnt-3a-stimulated &beta;-catenin signalling inhibitor. Shows anti-rheumatic and anti-inflammatory properties. Hello Bio HB0599
      Potent, p-38 MAP kinase inhibitor. Wnt/&beta;-catenin signaling inhibitor. Hello Bio HB0599
      TAK-715 is a p38 MAPK inhibitor for p38? with IC50 of 7.1 nM, 28-fold more selective for p38? over p38?, no inhibition to p38?/?, JNK1, ERK1, IKK?, MEKK1 or TAK1.; IC50 value: 7.1 nM [1]; Target: p38? MAPK; in vitro: TAK 715 inhibits LPS-stimulated release of TNF-alpha from THP-1 with IC50 of 48 nM [1]. MedChem Express HY-10456
      Type/Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0599

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.8±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3750.90
ACD/KOC (pH 5.5): 12581.04
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3758.07
ACD/KOC (pH 7.4): 12605.12
Polar Surface Area: 83 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 323.9±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.01608
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.513E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.7928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9202  (months      )
   Biowin4 (Primary Survey Model) :   3.3259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2985
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5908
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 21.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  8.61E+008 
   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 =  17.3509 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.453E+006
      Log Koc:  6.162 

 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 = 4.063 (BCF = 1.156e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+014  hours   (4.515E+012 days)
    Half-Life from Model Lake : 1.182E+015  hours   (4.925E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       3.01e-006       14.8         1000       
   Water     2               1.44e+003    1000       
   Soil      47.7            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

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