ChemSpider 2D Image | ONO 4817 | C22H28N2O6

ONO 4817

  • Molecular FormulaC22H28N2O6
  • Average mass416.467 Da
  • Monoisotopic mass416.194733 Da
  • ChemSpider ID8063813

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

223472-31-9 [RN]
Benzamide, N-[(1S,3S)-1-[(ethoxymethoxy)methyl]-4-(hydroxyamino)-3-methyl-4-oxobutyl]-4-phenoxy- [ACD/Index Name]
N-[(2S,4S)-1-(Ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxo-2-pentanyl]-4-phenoxybenzamid [German] [ACD/IUPAC Name]
N-[(2S,4S)-1-(Ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxo-2-pentanyl]-4-phenoxybenzamide [ACD/IUPAC Name]
N-[(2S,4S)-1-(Éthoxyméthoxy)-5-(hydroxyamino)-4-méthyl-5-oxo-2-pentanyl]-4-phénoxybenzamide [French] [ACD/IUPAC Name]
N-[(2S,4S)-1-(Ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
ONO 4817
ONO-4817
[223472-31-9] [RN]
CGP 79787D | PTK787/ZK222584 |
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Broad spectrum MMP inhibitor Tocris Bioscience 2628
      Broad spectrum MMP inhibitor; Ki values are 0.45, 0.73, 1.1, 1.1, 2.1, 42 and 2500 nM for MMP-12, MMP-2, MMP-8, MMP-13, MMP-9, MMP-3 and MMP-7 respectively and IC50 = 1600 nM for MMP-1). Displays no a ctivity at other proteases up to a concentration of 100 ?M. Exhibits antiangiogenic and anti-invasive properties on lung metastasis of murine renal cell carcinoma. Tocris Bioscience 2628
      Broad spectrum MMP inhibitor; Ki values are 0.45, 0.73, 1.1, 1.1, 2.1, 42 and 2500 nM for MMP-12, MMP-2, MMP-8, MMP-13, MMP-9, MMP-3 and MMP-7 respectively and IC50 = 1600 nM for MMP-1). Displays no activity at other proteases up to a concentration of 100 ?M. Exhibits antiangiogenic and anti-invasive properties on lung metastasis of murine renal cell carcinoma. Tocris Bioscience 2628
      Broad spectrum MMP inhibitor; Ki values are 0.45, 0.73, 1.1, 1.1, 2.1, 42 and 2500 nM for MMP-12, MMP-2, MMP-8, MMP-13, MMP-9, MMP-3 and MMP-7 respectively and IC50 = 1600 nM for MMP-1). Displays no activity at other proteases up to a concentration of 100 muM. Exhibits antiangiogenic and anti-invasive properties on lung metastasis of murine renal cell carcinoma. Tocris Bioscience 2628
      Enzymes Tocris Bioscience 2628
      Matrix Metalloprotease Tocris Bioscience 2628
      Proteases Tocris Bioscience 2628

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.554
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 32.01
ACD/KOC (pH 5.5): 416.00
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.79
ACD/KOC (pH 7.4): 413.10
Polar Surface Area: 106 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 349.3±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-018  (Modified Grain method)
    Subcooled liquid VP: 2.98E-015 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):  20.64
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -17.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3247
   Biowin2 (Non-Linear Model)     :   0.0463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1711  (months      )
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0310
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0959
 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):  3.97E-013 Pa (2.98E-015 mm Hg)
  Log Koa (Koawin est  ): 19.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+006 
       Octanol/air (Koa) model:  1.09E+007 
   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 =  78.0478 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 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    :  1100
      Log Koc:  3.041 

 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 = 1.165 (BCF = 14.64)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.24E+015  hours   (3.433E+014 days)
    Half-Life from Model Lake : 8.989E+016  hours   (3.746E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.000525        3.29         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

Click to predict properties on the Chemicalize site


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