ChemSpider 2D Image | Vonoprazan | C17H16FN3O2S

Vonoprazan

  • Molecular FormulaC17H16FN3O2S
  • Average mass345.391 Da
  • Monoisotopic mass345.094727 Da
  • ChemSpider ID13112797

More details:






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

1-[5-(2-Fluorophenyl)-1-(3-pyridinylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamine [ACD/IUPAC Name]
1-[5-(2-Fluorophényl)-1-(3-pyridinylsulfonyl)-1H-pyrrol-3-yl]-N-méthylméthanamine [French] [ACD/IUPAC Name]
1-[5-(2-Fluorphenyl)-1-(3-pyridinylsulfonyl)-1H-pyrrol-3-yl]-N-methylmethanamin [German] [ACD/IUPAC Name]
1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)- [ACD/Index Name]
1R5L3J156G
881681-00-1 [RN]
9535
Vonoprazan [INN]
Vonoprazan [French] [INN]
Vonoprazán [Spanish] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Membrane Tranporter/Ion Channel; MedChem Express HY-100007
      Potassiun Channel MedChem Express HY-100007
      TAK-438 (free base) is a novel P-CAB (potassium-competitive acid blocker) that reversibly inhibits H+/K+ ATPase with IC50 of 19 nM (pH 6.5), controls gastric acid secretion.;IC50 value: 19 nM [1];Target: H+/K+ ATPase;In vitro: TAK-438 is a pyrrole derivative with a chemical structure that is completely different from the P-CABs developed to date. TAK-438 inhibits gastric H+/K+ ATPase activity in a concentration-dependent manner. Under neutral conditions (pH 7.5), the inhibitory activity of TAK-438 is almost the same as that under weakly acidic conditions (pH 6.5). TAK-438 does not inhibit Na+/K+ ATPase activity even at concentration 500 times higher than their IC50 values against gastric H+/K+ ATPase activity. TAK-438 inhibits gastric H+/K+ ATPase in a K+ competitive manner with Ki of 3 nM [2]. ;In vivo: TAK-438 inhibits basal gastric acid secretion in a dose-dependent manner, and the ID50 value is 1.26 mg/kg. Intravenous administration of TAK-438 dose-dependently increases the pH MedChem Express HY-100007

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.5±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.55
Polar Surface Area: 72 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 263.3±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-010  (Modified Grain method)
    Subcooled liquid VP: 5.07E-008 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):  972
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2665.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -14.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8392  (months      )
   Biowin4 (Primary Survey Model) :   3.3874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2713
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6132
 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):  6.76E-006 Pa (5.07E-008 mm Hg)
  Log Koa (Koawin est  ): 16.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.9510 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.214 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.064E+005
      Log Koc:  5.609 

 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 = 0.959 (BCF = 9.103)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+013  hours   (6.005E+011 days)
    Half-Life from Model Lake : 1.572E+014  hours   (6.551E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.26e-008       0.941        1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr




                    

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