ChemSpider 2D Image | AG 825 | C19H15N3O3S2

AG 825

  • Molecular FormulaC19H15N3O3S2
  • Average mass397.471 Da
  • Monoisotopic mass397.055481 Da
  • ChemSpider ID4804551

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{3-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-4-hydroxy-5-methoxyphenyl}-2-cyanacrylamid [German] [ACD/IUPAC Name]
(2E)-3-{3-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-4-hydroxy-5-methoxyphenyl}-2-cyanoacrylamide [ACD/IUPAC Name]
(2E)-3-{3-[(1,3-Benzothiazol-2-ylsulfanyl)méthyl]-4-hydroxy-5-méthoxyphényl}-2-cyanoacrylamide [French] [ACD/IUPAC Name]
(2E)-3-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-hydroxy-5-methoxyphenyl}-2-cyanoprop-2-enamide
149092-50-2 [RN]
2-Propenamide, 3-[3-[(2-benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-, (2E)- [ACD/Index Name]
5-[(Benzothiazol-2-yl)thiomethyl]-4-hydroxy-3-methoxybenzylidenecyanoacetamide
AG 825
AG-825
MFCD01074971
More...

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

NCGC00025214-01 [DBID]
Tocris-1555 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An organic sulfide that consists of 1,3-benzothiazole-2-thiol in which the hydrogen attached to the sulfur atom is replaced by a 5-[(1<stereo>E</stereo>)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-hydrox y-3-methoxybenzyl group. It acts as an epidermal growth factor receptor antagonist. ChEBI CHEBI:75405
      An organic sulfide that consists of 1,3-benzothiazole-2-thiol in which the hydrogen attached to the sulfur atom is replaced by a 5-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-hydroxy-3-methoxybenzyl group. It acts as an epidermal growth factor receptor antagonist. ChEBI CHEBI:75405

    • Bio Activity:

      EGFR Tocris Bioscience 1555
      Enzyme-Linked Receptors Tocris Bioscience 1555
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 1555
      Selective ErbB2 inhibitor Tocris Bioscience 1555
      Selective ErbB2 inhibitor (IC50 values are 0.15 and 19 ?M at ErbB2 and ErbB1 respectively). Preferentially triggers p38 MAP kinase-dependent apoptosis in androgen-independent prostate cancer cells. Tocris Bioscience 1555
      Selective ErbB2 inhibitor (IC50 values are 0.15 and 19 muM at ErbB2 and ErbB1 respectively). Preferentially triggers p38 MAP kinase-dependent apoptosis in androgen-independent prostate cancer cells. Tocris Bioscience 1555

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

Density: 1.5±0.1 g/cm3
Boiling Point: 689.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 370.7±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.61
ACD/KOC (pH 5.5): 791.22
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.09
ACD/KOC (pH 7.4): 745.76
Polar Surface Area: 163 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 85.5±5.0 dyne/cm
Molar Volume: 268.2±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-016  (Modified Grain method)
    Subcooled liquid VP: 2.28E-013 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):  2.096
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  478.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.084E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -22.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3232
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1825  (months      )
   Biowin4 (Primary Survey Model) :   3.5313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0124
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2061
 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):  3.04E-011 Pa (2.28E-013 mm Hg)
  Log Koa (Koawin est  ): 26.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+004 
       Octanol/air (Koa) model:  2.61E+013 
   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 =  94.8348 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   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    :  2.319E+005
      Log Koc:  5.365 

 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 = 1.929 (BCF = 84.83)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+021  hours   (8.215E+019 days)
    Half-Life from Model Lake : 2.151E+022  hours   (8.962E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       2.28e-011       2.68         1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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