ChemSpider 2D Image | Roxadustat | C19H16N2O5

Roxadustat

  • Molecular FormulaC19H16N2O5
  • Average mass352.341 Da
  • Monoisotopic mass352.105927 Da
  • ChemSpider ID9431690

More details:






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

808118-40-3 [RN]
9717
ASP1517
FG4592
FG-4592
Glycine, N-[(4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]- [ACD/Index Name]
N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isochinolinyl)carbonyl]glycin [German] [ACD/IUPAC Name]
N-[(4-Hydroxy-1-méthyl-7-phénoxy-3-isoquinoléinyl)carbonyl]glycine [French] [ACD/IUPAC Name]
N-[(4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)carbonyl]glycine [ACD/IUPAC Name]
Roxadustat [USAN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2588
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2588
      no pictogram Axon Medchem 2588
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2588
      Warning Axon Medchem 2588
    • Target Organs:

      HIF inhibitor TargetMol T2515
    • Chemical Class:

      An <element>N</element>-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH). ChEBI CHEBI:132774
    • Bio Activity:

      Chromatin/Epigenetic;Immunology/Inflammation TargetMol T2515
      FG-4592 is an inhibitor of hypoxia inducible factor (HIF) prolyl hydroxylase currently in clinical development for the treatment of anemia. MedChem Express http://www.medchemexpress.com/deguelin.html, HY-13426
      FG-4592 is an inhibitor of hypoxia inducible factor (HIF) prolyl hydroxylase currently in clinical development for the treatment of anemia. ;IC50 Value:;Target: HIF prolyl hydroxylase FG-4592 stabilizes the activities of HIF, a cytosolic transcription factor, leading to activation of the genes associated with erythropoiesis, including erythropoietin and enzymes involved in iron metabolism. A phase II clinical trial of FG-4592 has been competed in the treatment of chronic kidney disease. MedChem Express HY-13426
      HIF MedChem Express HY-13426
      HIF ?? prolyl hydroxylase TargetMol T2515
      HIF/HIF Prolyl-Hydroxylase MedChem Express HY-13426
      Metabolic Enzyme/Protease; MedChem Express HY-13426
      Others MedChem Express HY-13426

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

Density: 1.4±0.1 g/cm3
Boiling Point: 684.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 367.6±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.21
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 253.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-015  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  1.71
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -16.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2931
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9836  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3878
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1773
 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):  4.79E-010 Pa (3.59E-012 mm Hg)
  Log Koa (Koawin est  ): 21.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+003 
       Octanol/air (Koa) model:  2.92E+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 =  65.4501 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3358
      Log Koc:  3.526 

 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: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.777E+015  hours   (1.574E+014 days)
    Half-Life from Model Lake :  4.12E+016  hours   (1.717E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       9.32e-007       3.92         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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