ChemSpider 2D Image | SU 16f | C24H22N2O3

SU 16f

  • Molecular FormulaC24H22N2O3
  • Average mass386.443 Da
  • Monoisotopic mass386.163055 Da
  • ChemSpider ID4486312

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-3-propanoic acid, 5-[(Z)-(1,2-dihydro-2-oxo-6-phenyl-3H-indol-3-ylidene)methyl]-2,4-dimethyl- [ACD/Index Name]
251356-45-3 [RN]
3-{2,4-Dimethyl-5-[(Z)-(2-oxo-6-phenyl-1,2-dihydro-3H-indol-3-yliden)methyl]-1H-pyrrol-3-yl}propansäure [German] [ACD/IUPAC Name]
3-{2,4-Dimethyl-5-[(Z)-(2-oxo-6-phenyl-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid [ACD/IUPAC Name]
Acide 3-{2,4-diméthyl-5-[(Z)-(2-oxo-6-phényl-1,2-dihydro-3H-indol-3-ylidène)méthyl]-1H-pyrrol-3-yl}propanoïque [French] [ACD/IUPAC Name]
SU 16f
(Z)-3-(2,4-dimethyl-5-((2-oxo-6-phenylindolin-3-ylidene)methyl)-1H-pyrrol-3-yl)propanoic acid
[251356-45-3] [RN]
3-{2,4-Dimethyl-5-[(2-oxo-6-phenyl-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid [ACD/IUPAC Name]
3-{2,4-Dimethyl-5-[2-oxo-6-phenyl-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrol-3-yl}-propionic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzyme-Linked Receptors Tocris Bioscience 3304
      PDGFR Tocris Bioscience 3304
      Potent and selective PDGFR? inhibitor Tocris Bioscience 3304
      Potent and selective PDGFRbeta inhibitor Tocris Bioscience 3304
      Potent and selective platelet-derived growth factor receptor ? (PDGFR?) inhibitor (IC50 = 10 nM) that displays > 14-fold, > 229-fold and > 10000-fold selectivity over VEGFR2, FGFR1 and EGFR respective ly. Inhibits proliferation of HUVEC and NIH3T3 cells in vitro (IC50 = 0.11 ?M). Tocris Bioscience 3304
      Potent and selective platelet-derived growth factor receptor ? (PDGFR?) inhibitor (IC50 = 10 nM) that displays > 14-fold, > 229-fold and > 10000-fold selectivity over VEGFR2, FGFR1 and EGFR respectively. Inhibits proliferation of HUVEC and NIH3T3 cells in vitro (IC50 = 0.11 ?M). Tocris Bioscience 3304
      Potent and selective platelet-derived growth factor receptor beta (PDGFRbeta) inhibitor (IC50 = 10 nM) that displays > 14-fold, > 229-fold and > 10000-fold selectivity over VEGFR2, FGFR1 and EGFR respectively. Inhibits proliferation of HUVEC and NIH3T3 cells in vitro (IC50 = 0.11 muM). Tocris Bioscience 3304
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 3304

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 354.0±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 224.00
ACD/KOC (pH 5.5): 982.02
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 3.59
ACD/KOC (pH 7.4): 15.72
Polar Surface Area: 82 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 298.9±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-015  (Modified Grain method)
    Subcooled liquid VP: 2.56E-012 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):  0.1573
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -17.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1385
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0188
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0031
 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):  3.41E-010 Pa (2.56E-012 mm Hg)
  Log Koa (Koawin est  ): 22.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+003 
       Octanol/air (Koa) model:  1.56E+010 
   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 = 233.2174 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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
   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    :  4.94E+004
      Log Koc:  4.694 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+016  hours   (9.44E+014 days)
    Half-Life from Model Lake : 2.472E+017  hours   (1.03E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       2.12e-007       0.548        1000       
   Water     7.53            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

Click to predict properties on the Chemicalize site


Advertisement