ChemSpider 2D Image | Zibotentan | C19H16N6O4S

Zibotentan

  • Molecular FormulaC19H16N6O4S
  • Average mass424.433 Da
  • Monoisotopic mass424.095367 Da
  • ChemSpider ID8085875

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

186497-07-4 [RN]
8054MM4902
8664
MFCD09955343 [MDL number]
N-(3-Methoxy-5-methyl-2-pyrazinyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]-3-pyridinesulfonamide [ACD/IUPAC Name]
N-(3-Méthoxy-5-méthyl-2-pyrazinyl)-2-[4-(1,3,4-oxadiazol-2-yl)phényl]-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
N-(3-Methoxy-5-methyl-2-pyrazinyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
N-(3-methoxy-5-methylpyrazin-2-yl)-2-(4-[1,3,4-oxadiazol-2-yl]phenyl)pyridine-3-sulfonamide
UT7937700
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZD4054 [DBID]
ZD-4054 [DBID]
ZD 4054 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Endothelin Receptor MedChem Express HY-10088
      GPCR/G protein MedChem Express HY-10088
      GPCR/G protein; MedChem Express HY-10088
      Zibotentan (ZD4054) is an orally administered, potent and specific ETA-receptor (endothelin A receptor) antagonist (IC50 = 21 nM). MedChem Express HY-10088
      Zibotentan (ZD4054) is an orally administered, potent and specific ETA-receptor (endothelin A receptor) antagonist (IC50 = 21 nM). ;IC50 value: 21 nM ;Target: ETA receptorZibotentan is capable of inhibiting or reducing the multitude of effects that are evoked by ET-1 activation of the ETA receptor and which promote tumor survival, growth and progression. Zibotentan (ZD4054) treatment produced significant inhibition of tumor growth in ovarian and breast xenografts. MedChem Express HY-10088

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.0±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 17.18
ACD/KOC (pH 5.5): 228.90
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.56
Polar Surface Area: 141 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 298.3±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  142.3
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.278E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -16.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5775
   Biowin2 (Non-Linear Model)     :   0.1381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9141  (months      )
   Biowin4 (Primary Survey Model) :   3.2252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2730
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3450
 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):  8.95E-010 Pa (6.71E-012 mm Hg)
  Log Koa (Koawin est  ): 18.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+003 
       Octanol/air (Koa) model:  4.68E+005 
   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 =  21.3209 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.020 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    :  1.175E+004
      Log Koc:  4.070 

 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 = 0.365 (BCF = 2.315)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.916E+015  hours   (1.632E+014 days)
    Half-Life from Model Lake : 4.272E+016  hours   (1.78E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       7.68e-007       12           1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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