ChemSpider 2D Image | Tasquinimod | C20H17F3N2O4

Tasquinimod

  • Molecular FormulaC20H17F3N2O4
  • Average mass406.355 Da
  • Monoisotopic mass406.114044 Da
  • ChemSpider ID11444963

More details:

Featured data source
The Merck Index Online

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

254964-60-8 [RN]
3-Quinolinecarboxamide, 1,2-dihydro-4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluormethyl)phenyl]-1,2-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
4-Hydroxy-5-méthoxy-N,1-diméthyl-2-oxo-N-[4-(trifluorométhyl)phényl]-1,2-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4-Hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,2-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]
4-hydroxy-5-methoxy-N,1-dimethyl-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinoline-3-carboxamide
756U07KN1R
ABR 215050
ABR-215050
Tasquinimod [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8538 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10528
      Cell Cycle/DNA Damage; MedChem Express HY-10528
      HDAC MedChem Express HY-10528
      Tasquinimod(ABR-215050) is a quinoline-3-carboxamide linomide analogue with antiangiogenic and potential antineoplastic activities. MedChem Express http://www.medchemexpress.com/betulinic-acid.html, HY-10528
      Tasquinimod(ABR-215050) is a quinoline-3-carboxamide linomide analogue with antiangiogenic and potential antineoplastic activities. ;IC50 Value:;Target: HDAC;Tasquinimod has been shown to decrease blood vessel density but the exact mechanism of action is not known. This agent has also been shown to augment the antineoplastic effects of docetaxel and androgen ablation in a murine model of prostate cancer involving human prostate cancer xenografts. MedChem Express HY-10528

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

Density: 1.4±0.1 g/cm3
Boiling Point: 501.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 257.1±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 7.50
ACD/KOC (pH 5.5): 80.00
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.35
Polar Surface Area: 70 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 284.7±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-014  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  23.47
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6927 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7446
   Biowin2 (Non-Linear Model)     :   0.5787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7816  (months      )
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2237
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8956
 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):  6E-010 Pa (4.5E-012 mm Hg)
  Log Koa (Koawin est  ): 15.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E+003 
       Octanol/air (Koa) model:  467 
   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 = 146.7975 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1073
      Log Koc:  3.030 

 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 = 1.172 (BCF = 14.85)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.411E+011  hours   (1.421E+010 days)
    Half-Life from Model Lake : 3.721E+012  hours   (1.55E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00564         1.54         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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