ChemSpider 2D Image | Azulfidine | C18H14N4O5S

Azulfidine

  • Molecular FormulaC18H14N4O5S
  • Average mass398.393 Da
  • Monoisotopic mass398.068481 Da
  • ChemSpider ID10605946
  • Double-bond stereo - Double-bond stereo


More details:



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

2210
2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid
2-hydroxy-5-[(E)-{4-[(pyridin-2-ylamino)sulfonyl]phenyl}diazenyl]benzoic acid
2-Hydroxy-5-[[4-[(2-pyridinylamino)sulfonyl]phenyl]azo]benzoic acid
2-Hydroxy-5-{(E)-[4-(2-pyridinylsulfamoyl)phenyl]diazenyl}benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-{(E)-[4-(2-pyridinylsulfamoyl)phenyl]diazenyl}benzoic acid [ACD/IUPAC Name]
2-Hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid
2-Hydroxy-5-{(E)-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzolcarbonsäure [German]
3XC8GUZ6CB
5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00057363 [DBID]
NSC 203730 [DBID]
NSC 667219 [DBID]
Sas-500 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2070
      A07EC01 Wikidata Q420035
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2070
      no pictogram Axon Medchem 2070
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2070
      Warning Axon Medchem 2070
    • Chemical Class:

      An azobenzene consisting of diphenyldiazene having a carboxy substituent at the 4-position, a hydroxy substituent at the 3-position and a 2-pyridylaminosulphonyl substituent at the 4'-position. ChEBI CHEBI:9334
    • Drug Status:

      approved BIONET-Key Organics HS-0062
    • Compound Source:

      synthetic Microsource [01500552]
    • Bio Activity:

      Cell Biology Tocris Bioscience 4935
      Cytokine and NF-kB Signaling Tocris Bioscience 4935
      Inhibitor of NF-?B activation. Inhibits in vitro growth of the human pancreatic cancer cell lines MIA PaCa-2 and PANC-1, and induces apoptosis in glioblastoma cell lines. Also inhibits the cystine-glu tamate antiporter, system Xc (SXC). Anti-inflammatory. Tocris Bioscience 4935
      Inhibitor of NF-?B activation. Inhibits in vitro growth of the human pancreatic cancer cell lines MIA PaCa-2 and PANC-1, and induces apoptosis in glioblastoma cell lines. Also inhibits the cystine-glutamate antiporter, system Xc (SXC). Anti-inflammatory. Tocris Bioscience 4935
      Inhibitor of NF-?B activation; also inhibits SXC Tocris Bioscience 4935
      Inhibitor of NF-kappaB activation. Inhibits in vitro growth of the human pancreatic cancer cell lines MIA PaCa-2 and PANC-1, and induces apoptosis in glioblastoma cell lines. Also inhibits the cystine-glutamate antiporter, system Xc (SXC). Anti-inflammatory. Tocris Bioscience 4935
      Inhibitor of NF-kappaB activation. Inhibits in vitro growth of the human pancreatic cancer cell lines MIA PaCa-2 and PANC-1, and induces apoptosis in glioblastoma cell lines. Also inhibits the cystine-glutamate antiporter, system Xc (SXC). Anti-inflammatory. Induces ferroptosis. Tocris Bioscience 4935
      Inhibitor of NF-kappaB activation; also inhibits SXC Tocris Bioscience 4935
      NF-kB/IkB Tocris Bioscience 4935
      Others MedChem Express HY-14655
      Signal Transduction Tocris Bioscience 4935
      Sulfasalazine, a sulfa agent and a derivative of mesalazine, is used primarily as an anti-inflammatory agent. MedChem Express
      Sulfasalazine, a sulfa agent and a derivative of mesalazine, is used primarily as an anti-inflammatory agent.; Target: Others; Sulfasalazine (Azulfidine), used to treat pain and swelling in arthritis, belongs to a class of drugs called sulfa drugs. MedChem Express HY-14655
      Sulfasalazine, a sulfa agent and a derivative of mesalazine, is used primarily as an anti-inflammatory agent.;Target: Sulfasalazine (Azulfidine), used to treat pain and swelling in arthritis, belongs to a class of drugs called sulfa drugs. It is a combination of salicylate (the main ingredient in aspirin) and a sulfa antibiotic. Sulfasalazine is also known as a disease modifying antirheumatic drug (DMARD) because it not only decreases the pain and swelling of arthritis, but also may prevent damage to joints. In addition, it may reduce the risk of long term loss of function.Sulfasalazine is a highly effective treatment for patients with antihistamine resistant CIU. The frequency of adverse events leading to an alteration of sulfasalazine treatment supports the need for close monitoring of these patients [1]. MedChem Express HY-14655
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 689.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 370.7±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 102.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.68
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 150 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 267.7±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-014  (Modified Grain method)
    MP  (exp database):  220 dec deg C
    Subcooled liquid VP: 2.75E-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):  2.44
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.877E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -16.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4541
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9485  (months      )
   Biowin4 (Primary Survey Model) :   3.2489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0209
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7737
 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):  3.67E-010 Pa (2.75E-012 mm Hg)
  Log Koa (Koawin est  ): 19.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+003 
       Octanol/air (Koa) model:  1.77E+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 =  13.8100 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.294 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    :  1840
      Log Koc:  3.265 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.336E+014  hours   (2.223E+013 days)
    Half-Life from Model Lake : 5.821E+015  hours   (2.426E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       1.75e-006       18.6         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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