ChemSpider 2D Image | Candesartan | C24H20N6O3

Candesartan

  • Molecular FormulaC24H20N6O3
  • Average mass440.454 Da
  • Monoisotopic mass440.159698 Da
  • ChemSpider ID2445

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

139481-59-7 [RN]
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
2-(ethyloxy)-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid
2-Ethoxy-1-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-benzimidazole-7-carboxylic Acid
2-Ethoxy-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazol-7-carbonsäure [German] [ACD/IUPAC Name]
2-Ethoxy-1-{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylic acid [ACD/IUPAC Name]
2-Ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid
2-Ethoxy-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazol-7-carbonsäure [German] [ACD/IUPAC Name]
2-Ethoxy-1-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}-1H-benzimidazole-7-carboxylic acid [ACD/IUPAC Name]
2-ethoxy-1-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07468 [DBID]
CHEBI:3347 [DBID]
CV 11974 [DBID]
D00522 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 075926
    • Target Organs:

      RAAS inhibitor; ACE inhibitor TargetMol T1461
    • Therapeutical Effect:

      Antihypertensive Agents,Angiotensin II Type 1 Receptor Blockers Sean Ekins
    • Drug Status:

      approved BIONET-Key Organics KS-5003
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4791
      Angiogenesis;Endocrinology/ Hormones TargetMol T1461
      Angiotensin II receptor 1 (AT1) antagonist (IC50 values are 1.12 and 2.86 nM in bovine adrenal cortex and rabbit aorta, respectively). Exhibits antihypertensive effects in animal models. Also availabl e as a prodrug, candesartan cilexetil (Cat. No. 4792). Tocris Bioscience 4791
      Angiotensin II receptor 1 (AT1) antagonist (IC50 values are 1.12 and 2.86 nM in bovine adrenal cortex and rabbit aorta, respectively). Exhibits antihypertensive effects in animal models. Also available as a prodrug, candesartan cilexetil (Cat. No. 4792). Tocris Bioscience 4791
      Angiotensin Receptor MedChem Express HY-B0205
      Angiotensin Receptors Tocris Bioscience 4791
      AT1 receptor TargetMol T1461
      AT1 receptor antagonist Tocris Bioscience 4791
      Candesartan is an angiotensin II receptor antagonist with IC50 of 0.26 nM. MedChem Express
      Candesartan is an angiotensin II receptor antagonist with IC50 of 0.26 nM.; Target: Angiotensin II Receptor; candesartan is indicated for the treatment of hypertension. MedChem Express HY-B0205
      Candesartan is an angiotensin II receptor antagonist with IC50 of 0.26 nM.;Target: Angiotensin II Receptorcandesartan is indicated for the treatment of hypertension. Results from the CHARM study in the early 2000s demonstrated the morbidity and mortality reduction benefits of candesartan therapy in congestive heart failure. Thus, while ACE inhibitors are still considered first-line therapy in heart failure, candesartan can be used in combination with an ACE to achieve improved mortality and morbidity vs. an ACE alone and additionally is an alternative in patients intolerant of ACE inhibitor therapy.Candesartan (0.5 mg/kg) decreases blood pressure and inhibits AT1 binding in the subfornical organ (SFO), paraventricular nucleus of the hypothalamus (PVN), nucleus of the solitary tract (NTS) and area postrema (AP) in WKY rats. Candesartan (0.3 mg/kg) pretreatment decreases the infarct area by 31% in adult spontaneously hypertensive rats, reduces the CBF decrease at the peripheral are MedChem Express HY-B0205
      GPCR/G protein MedChem Express HY-B0205
      GPCR/G protein; MedChem Express HY-B0205
      Peptide Receptors Tocris Bioscience 4791

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

Density: 1.4±0.1 g/cm3
Boiling Point: 754.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 410.3±35.7 °C
Index of Refraction: 1.719
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.48
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 310.5±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-018  (Modified Grain method)
    Subcooled liquid VP: 5.37E-015 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):  0.1384
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22777 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.496E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -16.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8466
   Biowin2 (Non-Linear Model)     :   0.8061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0585
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1690
 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):  7.16E-013 Pa (5.37E-015 mm Hg)
  Log Koa (Koawin est  ): 21.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E+006 
       Octanol/air (Koa) model:  7.21E+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 =  49.6876 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 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    :  7.119E+005
      Log Koc:  5.852 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+015  hours   (9.98E+013 days)
    Half-Life from Model Lake : 2.613E+016  hours   (1.089E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00152         5.17         1000       
   Water     9.1             900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 2.1e+003 hr




                    

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