ChemSpider 2D Image | opaganib | C23H25ClN2O

opaganib

  • Molecular FormulaC23H25ClN2O
  • Average mass380.910 Da
  • Monoisotopic mass380.165527 Da
  • ChemSpider ID13079494

More details:

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

3-(4-Chlorophenyl)-N-(4-pyridinylmethyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
3-(4-Chlorophényl)-N-(4-pyridinylméthyl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-N-(4-pyridinylmethyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
915385-81-8 [RN]
opaganib [INN]
opaganib [French] [INN]
opaganib [Spanish] [INN]
opaganibum [Latin] [INN]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, 3-(4-chlorophenyl)-N-(4-pyridinylmethyl)- [ACD/Index Name]
опаганиб [Russian] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ABC294640 is an orally available, aryladamantane compound and selective inhibitor of sphingosine kinase-2 (SK2) with potential antineoplastic activity. MedChem Express HY-16015
      ABC294640 is an orally available, aryladamantane compound and selective inhibitor of sphingosine kinase-2 (SK2) with potential antineoplastic activity. ;IC50 value:;Target: SK2Upon administration, ABC294640 competitively binds to and inhibits SK2, thereby preventing the phosphorylation of the pro-apoptotic amino alcohol sphingosine to sphingosine 1-phosphate (S1P), the lipid mediator that is pro-survival and critical for immunomodulation. This may eventually lead to the induction of apoptosis and may result in an inhibition of cell proliferation in cancer cells overexpressing SK2. SK2 and its isoenzyme SK1 are overexpressed in numerous cancer cell types. MedChem Express HY-16015
      Others MedChem Express HY-16015
      SPHK MedChem Express HY-16015

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.3±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 1816.64
ACD/KOC (pH 5.5): 6672.73
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2712.89
ACD/KOC (pH 7.4): 9964.74
Polar Surface Area: 42 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 299.1±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-011  (Modified Grain method)
    Subcooled liquid VP: 7.75E-009 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):  2.877
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -11.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0715
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4582  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0333
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5734
 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):  1.03E-006 Pa (7.75E-009 mm Hg)
  Log Koa (Koawin est  ): 16.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  5.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7948 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.334E+006
      Log Koc:  6.637 

 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 = 3.308 (BCF = 2031)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.722E+009  hours   (2.801E+008 days)
    Half-Life from Model Lake : 7.333E+010  hours   (3.055E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       3.9e-005        6.98         1000       
   Water     2.54            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  19.1            3.89e+004    0          
     Persistence Time: 1e+004 hr

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