ChemSpider 2D Image | U-104 | C13H12FN3O3S

U-104

  • Molecular FormulaC13H12FN3O3S
  • Average mass309.316 Da
  • Monoisotopic mass309.058350 Da
  • ChemSpider ID274462

More details:

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

178606-66-1 [RN]
3-(4-FLUOROPHENYL)-1-(4-SULFAMOYLPHENYL)UREA
4-[[[(4-Fluorophenyl)amino]carbonyl]amino]-benzenesulfonamide
4-{[(4-Fluorophenyl)carbamoyl]amino}benzenesulfonamide [ACD/IUPAC Name]
4-{[(4-Fluorophényl)carbamoyl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(4-Fluorphenyl)carbamoyl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[[(4-fluorophenyl)amino]carbonyl]amino]- [ACD/Index Name]
MFCD00159265
NSC 213841
U-104
More...

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

AIDS128097 [DBID]
AIDS-128097 [DBID]
CCRIS 4693 [DBID]
NSC213841 [DBID]
ZINC01752601 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Carbonic anhydrase inhibitor TargetMol T2017

    • Bio Activity:

      CA IX/CA XII TargetMol T2017
      Carbonic Anhydrase MedChem Express HY-13513
      Carbonic anhydrases Tocris Bioscience 4540
      Enzymes Tocris Bioscience 4540
      Lyases Tocris Bioscience 4540
      Metabolism TargetMol T2017
      Others MedChem Express HY-13513
      Potent carbonic anhydrase (CA) inhibitor (Ki values are 4.5, 45.1, 5080 and 9640 nM for CA XII, CA IX, CA I and CA II respectively in MDA-MB-231 cells). Inhibits tumor metastasis in the rat 4T1 metast asis model. Tocris Bioscience 4540
      Potent carbonic anhydrase (CA) inhibitor (Ki values are 4.5, 45.1, 5080 and 9640 nM for CA XII, CA IX, CA I and CA II respectively in MDA-MB-231 cells). Inhibits tumor metastasis in the rat 4T1 metastasis model. Tocris Bioscience 4540
      Potent carbonic anhydrase (CA) IX and XII inhibitor Tocris Bioscience 4540
      U-104 is a potent carbonic anhydrase (CA) inhibitor for CA IX and CA XII with Ki of 45.1 nM and 4.5 nM; low inhibition for CA I and CA II.; IC50 value: 45.1 nM/4.5 nM(Ki, CA IX/CA XII) [1]; Target: Carbonic anhydrase inhibitor; in vitro: U-104 (50 ?M) blocks the mesenchymal phenotype in the cancer stem cells population in hypoxia condition of 4T1 cells. MedChem Express HY-13513

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 76.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.87
ACD/KOC (pH 5.5): 123.53
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 123.37
Polar Surface Area: 110 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 203.0±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-010  (Modified Grain method)
    Subcooled liquid VP: 5.27E-008 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):  518
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.832E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2097
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1087  (months      )
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  7.03E-006 Pa (5.27E-008 mm Hg)
  Log Koa (Koawin est  ): 13.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  20.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5187 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1810
      Log Koc:  3.258 

 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 = 0.490 (BCF = 3.093)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+011  hours   (4.206E+009 days)
    Half-Life from Model Lake : 1.101E+012  hours   (4.589E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.19e-006       10.9         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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