ChemSpider 2D Image | Valsartan | C24H29N5O3

Valsartan

  • Molecular FormulaC24H29N5O3
  • Average mass435.519 Da
  • Monoisotopic mass435.227051 Da
  • ChemSpider ID54833
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(2S)-3-Methyl-2-(pentanoyl{[2'-(1H-tetrazol-5-yl)-4-biphenylyl]methyl}amino)butanoic acid
(2S)-3-Methyl-2-(pentanoyl{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}amino)butanoic acid
(2S)-3-Methyl-2-(pentanoyl{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}amino)butansäure [German]
(S)-N-(1-Carboxy-2-methylprop-1-yl)-N-pentanoyl-N-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]amine
137862-53-4 [RN]
7016
80M03YXJ7I
Acide (2S)-3-méthyl-2-(pentanoyl{[2'-(1H-tétrazol-5-yl)biphényl-4-yl]méthyl}amino)butanoïque [French]
L-Valine, N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]- [ACD/Index Name]
N-(1-Oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-L-valine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CGP 48933 [DBID]
D00400 [DBID]
KBio2_002287 [DBID]
KBio2_004855 [DBID]
KBio2_007423 [DBID]
KBio3_003006 [DBID]
KBioGR_001078 [DBID]
KBioSS_002289 [DBID]
SPBio_001260 [DBID]
Spectrum_001796 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      C09CA03 Wikidata Q155472
      IRRITANT Matrix Scientific 075945
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A monocarboxylic acid amide consisting of <stereo>L</stereo>-valine in which the amino hydrogens have been replaced by a pentanoyl and a [2'-(1<element>H</element>-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits antihypertensive activity. ChEBI CHEBI:9927
    • Drug Status:

      approved BIONET-Key Organics KS-1194
    • Compound Source:

      synthetic; CGP-48933 Microsource [01505209]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4216
      Angiotensin Receptor MedChem Express HY-18204
      Angiotensin Receptors Tocris Bioscience 4216
      Antihypertensive agent Zerenex Molecular [ZBioX-0656]
      GPCR/G protein MedChem Express HY-18204
      GPCR/G protein; MedChem Express HY-18204
      High affinity AT1 receptor antagonist (Ki = 2.38 nM). Displays 30,000-fold selectivity over AT2 receptors. Inhibits angiotensin II-induced release of aldosterone in vitro. Orally active. Tocris Bioscience 4216
      High affinity, selective AT1 antagonist Tocris Bioscience 4216
      Peptide Receptors Tocris Bioscience 4216
      Valsartan (Angiotan or Diovan), a nonpeptide angiotensin II AT1 receptor antagonist, is indicated for treatment of high blood pressure, congestive heart failure (CHF), or post-myocardial infarction (M I). MedChem Express
      Valsartan (Angiotan or Diovan), a nonpeptide angiotensin II AT1 receptor antagonist, is indicated for treatment of high blood pressure, congestive heart failure (CHF), or post-myocardial infarction (MI).; Target: Angiotensin II AT1 Receptor; Valsartan (Angiotan or Diovan) is an angiotensin II receptor antagonist (more commonly called an ARB, or angiotensin receptor blocker), with particularly high affinity for the type I (AT1) angiotensin receptor. MedChem Express HY-18204
      Valsartan (Angiotan or Diovan), a nonpeptide angiotensin II AT1 receptor antagonist, is indicated for treatment of high blood pressure, congestive heart failure (CHF), or post-myocardial infarction (MI).;Target: Angiotensin II AT1 ReceptorValsartan (Angiotan or Diovan) is an angiotensin II receptor antagonist (more commonly called an ARB, or angiotensin receptor blocker), with particularly high affinity for the type I (AT1) angiotensin receptor. By blocking the action of angiotensin, valsartan dilates blood vessels and reduces blood pressure. In the U.S., valsartan is indicated for treatment of high blood pressure, congestive heart failure (CHF), or post-myocardial infarction (MI). In 2005, Valsartan was prescribed more than 12 million times in the United States and global sales were approximately $6.1 billion in 2010. The patents for valsartan and valsartan/hydrochlorothiazide expired in September 2012.Whether angiotensin receptor blockers may or may not increase the risk of m MedChem Express HY-18204

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 368.0±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 359.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-016  (Modified Grain method)
    Subcooled liquid VP: 8.07E-013 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):  1.406
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.334E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -16.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9315
   Biowin2 (Non-Linear Model)     :   0.8810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8454  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0794  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2176
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1260
 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):  1.08E-010 Pa (8.07E-013 mm Hg)
  Log Koa (Koawin est  ): 19.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+004 
       Octanol/air (Koa) model:  1.47E+007 
   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 =  42.7863 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 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    :  1.024E+006
      Log Koc:  6.011 

 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: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.714E+014  hours   (2.797E+013 days)
    Half-Life from Model Lake : 7.324E+015  hours   (3.052E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       7.57e-005       6            1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.967           3.24e+003    0          
     Persistence Time: 788 hr




                    

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