ChemSpider 2D Image | S31-201 | C16H15NO7S

S31-201

  • Molecular FormulaC16H15NO7S
  • Average mass365.358 Da
  • Monoisotopic mass365.056915 Da
  • ChemSpider ID221421

More details:






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

2-Hydroxy-4-[({[(4-methylphenyl)sulfonyl]oxy}acetyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-4-[({[(4-methylphenyl)sulfonyl]oxy}acetyl)amino]benzoic acid [ACD/IUPAC Name]
2-Hydroxy-4-[[[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]-benzoic acid
501919-59-1 [RN]
Acide 2-hydroxy-4-[(2-{[(4-méthylphényl)sulfonyl]oxy}acétyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-[[2-[[(4-methylphenyl)sulfonyl]oxy]acetyl]amino]- [ACD/Index Name]
JG1E8503OI
MFCD09907564
NSC 74859
S31-201
More...

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

CCRIS 4693 [DBID]
NCIOpen2_008987 [DBID]
NSC74859 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2313
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2313
      no pictogram Axon Medchem 2313
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2313
      Warning Axon Medchem 2313
    • Target Organs:

      STAT inhibitor TargetMol T2505
    • Chemical Class:

      An amidobenzoic acid obtained by formal condensation of the carboxy group of [(4-methylbenzene-1-sulfonyl)oxy]acetic acid with the amino group of 4-amino-2-hydroxybenzoic acid. ChEBI CHEBI:91224, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:91224
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1436]
      Cell Biology Tocris Bioscience 4655
      Cytokine and NF-kB Signaling Tocris Bioscience 4655
      JAK/STAT Signaling MedChem Express HY-15146
      JAK/STAT Signaling TargetMol T2505
      JAK/STAT Signaling; MedChem Express HY-15146
      NSC 74859(S3I-201) shows potent inhibition of STAT3 DNA-binding activity with IC50 of 86 ?M, and low activity towards STAT1 and STAT5.; IC50 value: 86 uM; Target: STAT3; NSC 74859 (S3I-201) inhibits Stat3-Stat3 complex formation and Stat3 DNA-binding (IC50 =86 ?33?M) and transcriptional activities. MedChem Express HY-15146
      Proteins - Other/STAT Hello Bio [HB1436]
      Selective STAT3 DNA-binding inhibitor. Selectively inhibits STAT3-STAT3 over STAT1-STAT3 and STAT1-STAT1 DNA-binding (IC<sub>50</sub> values are 86, 160 and >300 &micro;M respectively). Enhances the activity of cytotoxic drugs. Shows antiproliferative, apoptotic and anti-tumor actions. Hello Bio [HB1436]
      Selective STAT3 inhibitor Tocris Bioscience 4655
      Selective STAT3 inhibitor Hello Bio [HB1436]
      Selectively inhibits STAT3 DNA-binding activity in vitro (IC50 values are 86, 160, and >300 ?M for STAT3-STAT3, STAT1-STAT3 and STAT1-STAT1 DNA-binding activity respectively). Blocks growth and induce s apoptosis preferentially in tumor cells that contain persistently active STAT3 in vitro and arrests tumor growth in a murine xenograft model in vivo. Tocris Bioscience 4655
      Selectively inhibits STAT3 DNA-binding activity in vitro (IC50 values are 86, 160, and >300 ?M for STAT3-STAT3, STAT1-STAT3 and STAT1-STAT1 DNA-binding activity respectively). Blocks growth and induces apoptosis preferentially in tumor cells that contain persistently active STAT3 in vitro and arrests tumor growth in a murine xenograft model in vivo. Tocris Bioscience 4655
      Selectively inhibits STAT3 DNA-binding activity in vitro (IC50 values are 86, 160, and >300 muM for STAT3-STAT3, STAT1-STAT3 and STAT1-STAT1 DNA-binding activity respectively). Blocks growth and induces apoptosis preferentially in tumor cells that contain persistently active STAT3 in vitro and arrests tumor growth in a murine xenograft model in vivo. Tocris Bioscience 4655
      Signal Transduction Tocris Bioscience 4655
      STAT Tocris Bioscience 4655
      STAT MedChem Express HY-15146
      STAT3 TargetMol T2505
      Transcription Factors Tocris Bioscience 4655

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

Density: 1.5±0.1 g/cm3
Boiling Point: 654.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 242.3±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-015  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  201.2
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -16.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1311
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3414
   Biowin6 (MITI Non-Linear Model):   0.0676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3993
 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):  3.25E-010 Pa (2.44E-012 mm Hg)
  Log Koa (Koawin est  ): 17.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+003 
       Octanol/air (Koa) model:  1.84E+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 =  80.9561 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 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    :  396.1
      Log Koc:  2.598 

 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: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.051E+014  hours   (3.355E+013 days)
    Half-Life from Model Lake : 8.783E+015  hours   (3.66E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.02e-005       3.17         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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