ChemSpider 2D Image | BMS-566419 | C28H30FN5O2

BMS-566419

  • Molecular FormulaC28H30FN5O2
  • Average mass487.569 Da
  • Monoisotopic mass487.238342 Da
  • ChemSpider ID8088989

More details:

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

3-Acridinecarboxamide, N-[1-[6-(4-ethyl-1-piperazinyl)-3-pyridinyl]-1-methylethyl]-2-fluoro-9,10-dihydro-9-oxo- [ACD/Index Name]
566161-24-8 [RN]
BMS-566419
N-{2-[6-(4-Ethyl-1-piperazinyl)-3-pyridinyl]-2-propanyl}-2-fluor-9-oxo-9,10-dihydro-3-acridincarboxamid [German] [ACD/IUPAC Name]
N-{2-[6-(4-Ethyl-1-piperazinyl)-3-pyridinyl]-2-propanyl}-2-fluoro-9-oxo-9,10-dihydro-3-acridinecarboxamide [ACD/IUPAC Name]
N-{2-[6-(4-Éthyl-1-pipérazinyl)-3-pyridinyl]-2-propanyl}-2-fluoro-9-oxo-9,10-dihydro-3-acridinecarboxamide [French] [ACD/IUPAC Name]
N-{2-[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]propan-2-yl}-2-fluoro-9-oxo-9,10-dihydroacridine-3-carboxamide
[566161-24-8] [RN]
6358-69-6 [RN]
BMS 566419
More...

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

9688E11ZQ0 [DBID]
CCRIS 4693 [DBID]
UNII:9688E11ZQ0 [DBID]
UNII-9688E11ZQ0 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Dehydrogenases Tocris Bioscience 5492
      Enzymes Tocris Bioscience 5492
      Inosine monophosphatase dehydrogenase (IMPDH) inhibitor Tocris Bioscience 5492
      Other Dehydrogenases Tocris Bioscience 5492
      Potent inosine monophosphate dehydrogenase (IMPDH) inhibitor (IC50 = 17 nM). Inhibits proliferation of human T-lymphoblasts and PBMCs in vitro. Reduces paw swelling in a rat adjuvant arthritis model. Orally available. Tocris Bioscience 5492
      Potent inosine monophosphate dehydrogenase (IMPDH) inhibitor (IC50 = 17 nM). Inhibits proliferation of human T-lymphoblasts and PBMCs in vitro. Reduces paw swelling in a rat adjuvant arthritis model. Orally available. Tocris Bioscience 5492

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.8±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 81.09
ACD/KOC (pH 7.4): 475.82
Polar Surface Area: 78 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 391.9±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-016  (Modified Grain method)
    Subcooled liquid VP: 8.88E-013 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):  0.08627
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.834E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -22.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0604
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5672  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4844  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5664
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7960
 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):  1.18E-010 Pa (8.88E-013 mm Hg)
  Log Koa (Koawin est  ): 25.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+004 
       Octanol/air (Koa) model:  6.95E+012 
   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 = 309.3921 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.891 Min
   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    :  6.8E+005
      Log Koc:  5.833 

 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 = 1.064 (BCF = 11.6)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.245E+020  hours   (2.602E+019 days)
    Half-Life from Model Lake : 6.813E+021  hours   (2.839E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       8.31e-012       0.83         1000       
   Water     5.12            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.399           3.89e+004    0          
     Persistence Time: 7.39e+003 hr

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