ChemSpider 2D Image | SU4312 | C17H16N2O

SU4312

  • Molecular FormulaC17H16N2O
  • Average mass264.322 Da
  • Monoisotopic mass264.126251 Da
  • ChemSpider ID4953390

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-[4-(Dimethylamino)benzyliden]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-[4-(Dimethylamino)benzylidene]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-[4-(Diméthylamino)benzylidène]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[[4-(dimethylamino)phenyl]methylene]-1,3-dihydro-, (3Z)- [ACD/Index Name]
3-[4-(dimethylamino)benzylidene]indolin-2-one
5812-07-7 [RN]
SU4312
(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-1H-indol-2-one
(3Z)-3-{[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE}-1H-INDOL-2-ONE
(Z)-SU4312
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SU 4312 [DBID]
AIDS125849 [DBID]
AIDS-125849 [DBID]
EU-0101121 [DBID]
NSC 86429 [DBID]
NSC86429 [DBID]
S8567_SIGMA [DBID]
SU-4312 [DBID]
UPCMLD-DP118:001 [DBID]
ZINC00136900 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(dimethylamino)phenyl group. SU 4312 is a vas; cular endot helial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the neuronal nitric oxide synthase (NOS) and exhibits ne uroprotection against NO-mediated neurotoxicity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:92369

    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 1459
      Potent and selective inhibitor of VEGFR and PDGFR tyrosine kinases (IC50 values are 0.8 and 19.4 ?M respectively). Selective over EGFR and c-Src tyrosine kinases. Tocris Bioscience 1459
      Potent and selective inhibitor of VEGFR and PDGFR tyrosine kinases (IC50 values are 0.8 and 19.4 muM respectively). Selective over EGFR and c-Src tyrosine kinases. Tocris Bioscience 1459
      Potent inhibitor of VEGFR tyrosine kinase Tocris Bioscience 1459
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 1459
      VEGFR Tocris Bioscience 1459

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.5±28.7 °C
Index of Refraction: 1.683
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.32
ACD/KOC (pH 5.5): 2125.86
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.97
ACD/KOC (pH 7.4): 2223.67
Polar Surface Area: 32 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 216.8±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-009  (Modified Grain method)
    Subcooled liquid VP: 4.64E-007 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):  32.27
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.398E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6266
   Biowin2 (Non-Linear Model)     :   0.4313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0403
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8028
 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):  6.19E-005 Pa (4.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  23.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9446 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8256
      Log Koc:  3.917 

 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 = 1.811 (BCF = 64.73)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+009  hours   (8.421E+007 days)
    Half-Life from Model Lake : 2.205E+010  hours   (9.186E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       1.21e-005       0.548        1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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