ChemSpider 2D Image | AG 490 | C17H14N2O3

AG 490

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID4485941
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide
(2E)-N-Benzyl-2-cyan-3-(3,4-dihydroxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-Benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-Benzyl-2-cyano-3-(3,4-dihydroxyphényl)acrylamide [French] [ACD/IUPAC Name]
133550-30-8 [RN]
134036-52-5 [RN]
2-Cyano-3-(3,4-dihydroxyphenyl)-N-(benzyl)-2-propenamide
2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-, (2E)- [ACD/Index Name]
AG 490
More...

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

AIDS080808 [DBID]
AIDS-080808 [DBID]
CCRIS 4693 [DBID]
EU-0101166 [DBID]
Lopac-T-3434 [DBID]
NCGC00016014-01 [DBID]
NCGC00024576-01 [DBID]
T3434_SIGMA [DBID]
Tocris-0414 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-32985]
    • Safety:

      20/21/22 Novochemy [NC-32985]
      20/21/36/37/39 Novochemy [NC-32985]
      36/37/38 LKT Labs [T9969]
      5 Axon Medchem 1378
      GHS07; GHS09 Novochemy [NC-32985]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1378
      H315 H319 H335 LKT Labs [T9969]
      H332; H403 Novochemy [NC-32985]
      Irritant/store below -20??C SynQuest 58572
      Irritant/store below -20°C SynQuest 4948-1-X2, 58572
      no pictogram Axon Medchem 1378
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1378
      P301+P310; P337+P313 Novochemy [NC-32985]
      UN number: 2811 Class: 6.1 Packaging group: IIIProper shipping name: Toxic solids, organic, n.o.s. (a-Cyano-(3,4-dihydroxy)-N-benzylcinnamide) Marine pollutant: No Poison Inhalation Hazard: No LKT Labs [T9969]
      Warning Novochemy [NC-32985]
      Warning Axon Medchem 1378
      Xi LKT Labs [T9969]
      Xn Novochemy [NC-32985]
    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2<stereo>E</stereo>)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. ChEBI CHEBI:131968
      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:131968
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1424]
      EGFR Tocris Bioscience 414
      EGFR JAK MedChem Express HY-12000
      EGFR-kinase inhibitor. Also JAK2, JAK3 inhibitor Tocris Bioscience 0414, 414
      Enzyme-Linked Receptors Tocris Bioscience 414
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-12000
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 414
      Receptors & Transporters/Enzyme-linked (Catalytic) Hello Bio [HB1424]
      Selective EGF receptor tyrosine kinase inhibitor Hello Bio [HB1424]
      Selective EGF receptor tyrosine kinase inhibitor. Inhibits EGFR and ErbB2 (IC<sub>50</sub> values are 2 and 13.5 &micro;M respectively). Inhibits JAK2, JAK3/STAT, JAK3/AP-1 and JAK3/MAPK signaling pathways. Inhibits IL-2-induced T cell proliferation. Shows anti-cancer actions. Hello Bio [HB1424]
      Selective inhibitor of EGF receptor tyrosine kinase (IC50 values are 2 and 13.5 ?M for EGFR and ErbB2 respectively). Inhibitor of JAK2, JAK3/STAT, JAK3/AP-1 and JAK3/MAPK pathways and potently inhibit s cytokine-independent cell growth in vitro and tumor cell invasion in vivo. Tocris Bioscience 0414
      Selective inhibitor of EGF receptor tyrosine kinase (IC50 values are 2 and 13.5 ?M for EGFR and ErbB2 respectively). Inhibitor of JAK2, JAK3/STAT, JAK3/AP-1 and JAK3/MAPK pathways and potently inhibits cytokine-independent cell growth in vitro and tumor cell invasion in vivo. Tocris Bioscience 414
      Selective inhibitor of EGF receptor tyrosine kinase (IC50 values are 2 and 13.5 muM for EGFR and ErbB2 respectively). Inhibitor of JAK2, JAK3/STAT, JAK3/AP-1 and JAK3/MAPK pathways and potently inhibits cytokine-independent cell growth in vitro and tumor cell invasion in vivo. Tocris Bioscience 414

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 325.9±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.67
ACD/KOC (pH 5.5): 364.92
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 24.98
ACD/KOC (pH 7.4): 341.91
Polar Surface Area: 93 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 220.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-013  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  273.2
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84766 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 :   1.13E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -19.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4843
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1795
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1965
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 21.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  1.16E+009 
   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 =  40.8914 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.139 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    :  3.982E+004
      Log Koc:  4.600 

 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 = 1.104 (BCF = 12.7)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.889E+017  hours   (3.704E+016 days)
    Half-Life from Model Lake : 9.697E+018  hours   (4.04E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       3.87e-010       6.13         1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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