ChemSpider 2D Image | Ro 61-8048 | C17H15N3O6S2

Ro 61-8048

  • Molecular FormulaC17H15N3O6S2
  • Average mass421.448 Da
  • Monoisotopic mass421.040222 Da
  • ChemSpider ID4445504

More details:

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

199666-03-0 [RN]
3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzene-1-sulfonamide
3,4-Dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide [ACD/IUPAC Name]
3,4-Diméthoxy-N-[4-(3-nitrophényl)-1,3-thiazol-2-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
3,4-Dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]-benzenesulfonamide
3,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamide
3,4-Dimethoxy-N-[4-(3-nitrophenyl)thiazol-2-yl]benzenesulfonamide
Benzenesulfonamide, 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]- [ACD/Index Name]
MFCD11040807 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14126 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T1896

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0556
      Enzymes Tocris Bioscience 3254
      Enzymes/Hydroxylase Hello Bio HB0556
      Hydroxylases Tocris Bioscience 3254
      KMO Tocris Bioscience 3254
      kynurenine hydroxylase TargetMol T1896
      Others MedChem Express HY-12347
      Others TargetMol T1896
      Potent and competitive kynurenine 3-hydroxylase inhibitor (IC<sub>50</sub > = 37 nM). Blocks the effects of cannabinoid CB<sub>1</sub> agonists. Displays antidystonic, neuroprotective and anticonvulsive properties. Blood brain barrier permeable. Hello Bio HB0556
      Potent and competitive kynurenine 3-monooxygenase (kynurenine 3-hydroxylase; KMO) inhibitor (Ki = 4.8 nM, IC50 = 37 nM). Increases kynurenic acid levels to concentrations that antagonize the glycine s ite of NMDA receptors. Brain penetrant and exhibits antidystonic, anticonvulsant and neuroprotective activities. Tocris Bioscience 3254
      Potent and competitive kynurenine 3-monooxygenase (kynurenine 3-hydroxylase; KMO) inhibitor (Ki = 4.8 nM, IC50 = 37 nM). Increases kynurenic acid levels to concentrations that antagonize the glycine site of NMDA receptors. Brain penetrant and exhibits antidystonic, anticonvulsant and neuroprotective activities. Tocris Bioscience 3254
      Potent kynurenine 3-monooxygenase (KMO) inhibitor Tocris Bioscience 3254
      Potent, competitive kynurenine 3-hydroxylase inhibitor Hello Bio HB0556
      Reductases Tocris Bioscience 3254
      Ro 61-8048 is a potent and selective inhibitor of kynurenine hydroxylase with IC50 of 37 nM. MedChem Express
      Ro 61-8048 is a potent and selective inhibitor of kynurenine hydroxylase with IC50 of 37 nM.; IC50 value: 37 nM [1]; Target: kynurenine hydroxylase inhibitor; in vitro:; in vivo: Ro 61-8048 blocked rat and gerbil kynurenine 3-hydroxylase after oral administration, with ED50's in the 3-5 mumol/kg range in gerbil brain. MedChem Express HY-12347
      Ro 61-8048 is a potent and selective inhibitor of kynurenine hydroxylase with IC50 of 37 nM.;IC50 value: 37 nM [1];Target: kynurenine hydroxylase inhibitor;In vitro:;In vivo: Ro 61-8048 blocked rat and gerbil kynurenine 3-hydroxylase after oral administration, with ED50's in the 3-5 mumol/kg range in gerbil brain. In a microdialysis experiment in rats, 16 dose dependently increased kynurenic acid concentration in the extracellular hippocampal fluid. A dose of 100 mumol/kg po led to a 7.5-fold increase in kynurenic acid outflow [1]. A significant reduction in infarct volumes also was found when the kynurenine hydroxylase inhibitors were given to rats after permanent middle cerebral artery occlusion (from 207+/-111 mm3 in vehicle-treated rats to 82+/-18 and to 62+/-57 mm3 in rats treated with mNBA, 400 mg/kg intraperitoneally, or with Ro 61-8048, 40 mg/kg intraperitoneally, respectively) [2]. intrastriatal injections of Ro 61-8048 (60-80 microg/hemisphere) significantly reduced the MedChem Express HY-12347

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 627.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.3±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 103.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 90.42
ACD/KOC (pH 5.5): 838.90
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 8.59
ACD/KOC (pH 7.4): 79.67
Polar Surface Area: 160 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 286.4±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-010 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):  3.321
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.817E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -14.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5057
   Biowin2 (Non-Linear Model)     :   0.2713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9820  (months      )
   Biowin4 (Primary Survey Model) :   3.2856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2722
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0555
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 17.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  2.47E+004 
   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 =   8.8678 E-12 cm3/molecule-sec
      Half-Life =     1.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.474 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    :  1.315E+004
      Log Koc:  4.119 

 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 = 1.501 (BCF = 31.72)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.829E+012  hours   (2.846E+011 days)
    Half-Life from Model Lake :  7.45E+013  hours   (3.104E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       8.67e-006       28.9         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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