ChemSpider 2D Image | Pranlukast | C27H23N5O4

Pranlukast

  • Molecular FormulaC27H23N5O4
  • Average mass481.503 Da
  • Monoisotopic mass481.175018 Da
  • ChemSpider ID4718

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

103177-37-3 [RN]
4-Oxo-8-(4-(4-phenylbutoxy)benzoylamino)-2-(tetrazol-5-yl)-4H-1-benzopyran
6943
8-[4-(4-Phenylbutoxy)benzamido]-2-(tetrazol-5-yl)-4H-1-benzopyran-4-one
8-[p-(4-Phenylbutoxy)benzoyl]amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran
Benzamide, N-(4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)-
Benzamide, N-[4-oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)- [ACD/Index Name]
N-(4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)benzamide
N-(4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl)-p-(4-phenylbutoxy)benzamide
N-[4-Oxo-2-(1H-tetrazol-5-yl)-4H-1-benzopyran-8-yl]-4-(4-phenylbutoxy)benzamide
More...

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

ONO 1078 [DBID]
RS 411 [DBID]
SB 205312 [DBID]
TB8Z891092 [DBID]
ONO-1078 [DBID]
UNII:TB8Z891092 [DBID]
UNII-TB8Z891092 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      R03DC02 Wikidata Q7238392
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3026
      Leukotriene and Related Receptors Tocris Bioscience 3026
      Others MedChem Express HY-B0290
      Pranlukast is a selective cysteinyl leukotriene receptor antagonist. MedChem Express
      Pranlukast is a selective cysteinyl leukotriene receptor antagonist.; Target: CYSLTR1; Pranlukast has an anti-inflammatory effect on bronchial eosinophilic infiltration. MedChem Express HY-B0290
      Pranlukast is a selective cysteinyl leukotriene receptor antagonist.;Target: CYSLTR1Pranlukast has an anti-inflammatory effect on bronchial eosinophilic infiltration. Pranlukast is now widely used in the treatment of asthma. Many clinical studies have indicated that pranlukast is well tolerated and is effective in reducing bronchial hyperresponsiveness and allergen-induced bronchoconstriction. The anti-asthmatic effect of pranlukast may be rendered not only by antileukotriene activity, but also by pharmacological activity including antieosinophilic effects [1]. MedChem Express HY-B0290
      Selective CysLT1 antagonist Tocris Bioscience 3026
      Selective cysteinyl leukotriene receptor 1 (CysLT1) antagonist (IC50 values are ~ 4 - 7 and 3620 nM for CysLT1 and CysLT2 respectively). Inhibits contraction of airway smooth muscle, microvascular lea kage into airways and eosinophil infiltration. Can decrease symptoms of bronchial asthma. Tocris Bioscience 3026
      Selective cysteinyl leukotriene receptor 1 (CysLT1) antagonist (IC50 values are ~ 4 - 7 and 3620 nM for CysLT1 and CysLT2 respectively). Inhibits contraction of airway smooth muscle, microvascular leakage into airways and eosinophil infiltration. Can decrease symptoms of bronchial asthma. Tocris Bioscience 3026

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 132.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 82.10
ACD/KOC (pH 5.5): 539.61
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 31.52
Polar Surface Area: 119 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 350.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-018  (Modified Grain method)
    Subcooled liquid VP: 1.3E-014 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):  1.69
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1799 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -18.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7026
   Biowin2 (Non-Linear Model)     :   0.4024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9388  (months      )
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0880
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1815
 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):  1.73E-012 Pa (1.3E-014 mm Hg)
  Log Koa (Koawin est  ): 21.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+006 
       Octanol/air (Koa) model:  4.61E+008 
   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 = 158.0381 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.085000 E-17 cm3/molecule-sec
      Half-Life =     0.371 Days (at 7E11 mol/cm3)
      Half-Life =      8.915 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    :  2.1E+005
      Log Koc:  5.322 

 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 = 1.775 (BCF = 59.6)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.089E+016  hours   (2.537E+015 days)
    Half-Life from Model Lake : 6.642E+017  hours   (2.768E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       1.92e-005       1.37         1000       
   Water     9.9             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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