ChemSpider 2D Image | Tiplasinin | C24H16F3NO4

Tiplasinin

  • Molecular FormulaC24H16F3NO4
  • Average mass439.383 Da
  • Monoisotopic mass439.103149 Da
  • ChemSpider ID4953369

More details:

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

(1-benzyl-5-(4-(trifluoromethoxy)phenyl)-1H-indol-3-yl)oxoacetic acid
{1-Benzyl-5-[4-(trifluormethoxy)phenyl]-1H-indol-3-yl}(oxo)essigsäure [German] [ACD/IUPAC Name]
{1-Benzyl-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl}(oxo)acetic acid [ACD/IUPAC Name]
1H-Indole-3-acetic acid, α-oxo-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
2-{1-BENZYL-5-[4-(TRIFLUOROMETHOXY)PHENYL]-1H-INDOL-3-YL}-2-OXOACETIC ACID
393105-53-8 [RN]
Acide {1-benzyl-5-[4-(trifluorométhoxy)phényl]-1H-indol-3-yl}(oxo)acétique [French] [ACD/IUPAC Name]
a-Oxo-1-(phenylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole-3-acetic acid
L396QIB983
MFCD09475615 [MDL number]
More...

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

8418 [DBID]
PAI-039 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PAI inhibitor TargetMol T2030

    • Bio Activity:

      Enzymes Tocris Bioscience 5565
      Metabolism/Protease MedChem Express HY-15253
      Metabolism/Protease; MedChem Express HY-15253
      Other Proteases Tocris Bioscience 5565
      PAI-1 MedChem Express HY-15253
      PAI-1 TargetMol T2030
      Plasminogen activator inhibitor-1 (PAI-1) inhibitor Tocris Bioscience 5565
      Plasminogen activator inhibitor-1 (PAI-1) inhibitor (IC50 = 2.7 ?M). Induces vascular smooth muscle cell apoptosis in vitro and reduces carotid artery neointimal formation in a rat vascular injury mod el. Promotes thrombolysis in rat and dog models of acute arterial thrombosis. Orally available. Tocris Bioscience 5565
      Plasminogen activator inhibitor-1 (PAI-1) inhibitor (IC50 = 2.7 ?M). Induces vascular smooth muscle cell apoptosis in vitro and reduces carotid artery neointimal formation in a rat vascular injury model. Promotes thrombolysis in rat and dog models of acute arterial thrombosis. Orally available. Tocris Bioscience 5565
      Plasminogen activator inhibitor-1 (PAI-1) inhibitor (IC50 = 2.7 muM). Induces vascular smooth muscle cell apoptosis in vitro and reduces carotid artery neointimal formation in a rat vascular injury model. Promotes thrombolysis in rat and dog models of acute arterial thrombosis. Orally available. Tocris Bioscience 5565
      Proteases Tocris Bioscience 5565
      Proteases/Proteasome TargetMol T2030
      Tiplaxtinin(PAI-039) is a selective and orally efficacious inhibitor of plasminogen activator inhibitor-1 (PAI-1) with IC50 of 2.7 uM. MedChem Express
      Tiplaxtinin(PAI-039) is a selective and orally efficacious inhibitor of plasminogen activator inhibitor-1 (PAI-1) with IC50 of 2.7 uM.; IC50 value: 2.7 uM [1]; Target: PAI-1 inhibitor; in vitro: Tiplaxtinin was shown to be selective for PAI-1 as indicated by selectivity assays against a number of different proteins, including tPA and R1-antitrypsin, the serpin most closely related to PAI-1. MedChem Express HY-15253

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

Density: 1.3±0.1 g/cm3
Boiling Point: 588.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 309.4±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 111.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 9.45
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.92
Polar Surface Area: 69 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 327.8±7.0 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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    Subcooled liquid VP: 3.45E-010 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):  0.01692
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.545E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -12.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3506
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0437  (months      )
   Biowin4 (Primary Survey Model) :   3.4070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1154
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1711
 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):  4.6E-008 Pa (3.45E-010 mm Hg)
  Log Koa (Koawin est  ): 19.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.2 
       Octanol/air (Koa) model:  2.94E+006 
   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 = 128.0074 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 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    :  1.306E+005
      Log Koc:  5.116 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+011  hours   (1.17E+010 days)
    Half-Life from Model Lake : 3.064E+012  hours   (1.277E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       4.49e-005       2.01         1000       
   Water     1.79            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 5.68e+003 hr

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