ChemSpider 2D Image | RGFA 8 | C20H25N3O2

RGFA 8

  • Molecular FormulaC20H25N3O2
  • Average mass339.431 Da
  • Monoisotopic mass339.194672 Da
  • ChemSpider ID17229610

More details:






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

937039-45-7 [RN]
Compound 106
Heptanediamide, N1-(2-aminophenyl)-N7-(4-methylphenyl)- [ACD/Index Name]
Inhibitor 106
MFCD17010287
N-(2-Aminophenyl)-N'-(4-methylphenyl)heptandiamid [German] [ACD/IUPAC Name]
N'-(2-aminophenyl)-N-(4-methylphenyl)heptanediamide
N-(2-Aminophenyl)-N'-(4-methylphenyl)heptanediamide [ACD/IUPAC Name]
N-(2-Aminophényl)-N'-(4-méthylphényl)heptanediamide [French] [ACD/IUPAC Name]
N1-(2-aminophenyl)-N7-(4-methylphenyl)-heptanediamide
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1400]
      Cell Cycle/DNA Damage MedChem Express HY-19348
      Cell Cycle/DNA Damage; MedChem Express HY-19348
      Class I histone deacetylase (HDAC) inhibitor (IC50 values are 150, 370, 760 and 5000 nM for HDAC1, HDAC3, HDAC2 and HDAC8 respectively). Exhibits slow, tight-binding inhibitory activity. Displays no a ctivity against class II HDACs. Brain penetrant. Tocris Bioscience 4270
      Class I histone deacetylase (HDAC) inhibitor (IC50 values are 150, 370, 760 and 5000 nM for HDAC1, HDAC3, HDAC2 and HDAC8 respectively). Exhibits slow, tight-binding inhibitory activity. Displays no activity against class II HDACs. Brain penetrant. Tocris Bioscience 4270
      Class I histone deacetylase inhibitor Tocris Bioscience 4270
      Deacetylases Tocris Bioscience 4270
      Enzymes Tocris Bioscience 4270
      Enzymes/Deacetylase/Histone deacetylase (HDAC) Hello Bio [HB1400]
      HDAC MedChem Express HY-19348
      Histone Deacetylases Tocris Bioscience 4270
      Pimelic diphenylamide 106 is a slow, tight-binding inhibitor of class I HDAC (HDAC 1, 2, and 3, with IC50 values of 150 nM , 760nM, and 370 nM, respectively), demonstrating no activity against class II HDACs.; IC50 value: 150 nM (HDAC1), 370 nM (HDAC3), 760nM(HDAC2); Target: HDAC ; in vitro: Pimelic diphenylamide 106 has preference toward HDAC3 with Ki of 14 nM, 15 times lower than the Ki for HDAC1.Pimelic diphenylamide 106 exhibits weaker inhibitory activities against HDAC 8 with IC50 of 5 ?M after a 3-h preincubation with HDAC8. MedChem Express HY-19348
      Selective class I HDAC inhibitor Hello Bio [HB1400]
      Selective class I histone deacetylase (HDAC) inhibitor. Inhibits HDAC1, HDAC3, HDAC2 and HDAC8 (IC<sub>50</sub> values are 150, 370, 760 and 5000 nM respectively). Shows slow tight-binding inhibition of HDAC1, 2 and 3. Shows actions against neurodegenerative diseases. Blood-brain barrier permeable. Hello Bio [HB1400]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.1±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 42.47
ACD/KOC (pH 5.5): 495.56
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.71
ACD/KOC (pH 7.4): 545.03
Polar Surface Area: 84 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 284.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 8.06E-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):  21.2
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.761E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -13.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8272
   Biowin2 (Non-Linear Model)     :   0.9039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1308  (months      )
   Biowin4 (Primary Survey Model) :   3.5920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1522
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5827
 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):  1.07E-008 Pa (8.06E-011 mm Hg)
  Log Koa (Koawin est  ): 16.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  279 
       Octanol/air (Koa) model:  5.52E+003 
   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 =  83.7658 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 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    :  4.234E+004
      Log Koc:  4.627 

 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 = 1.580 (BCF = 38.06)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+012  hours   (4.526E+010 days)
    Half-Life from Model Lake : 1.185E+013  hours   (4.938E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       9.9e-005        3.06         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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