ChemSpider 2D Image | TMI 1 | C17H22N2O5S2

TMI 1

  • Molecular FormulaC17H22N2O5S2
  • Average mass398.497 Da
  • Monoisotopic mass398.097015 Da
  • ChemSpider ID4450742
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-4-{[4-(2-Butin-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethyl-3-thiomorpholincarboxamid [German] [ACD/IUPAC Name]
(3S)-4-{[4-(2-Butyn-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethyl-3-thiomorpholinecarboxamide [ACD/IUPAC Name]
(3S)-4-{[4-(2-Butyn-1-yloxy)phényl]sulfonyl}-N-hydroxy-2,2-diméthyl-3-thiomorpholinecarboxamide [French] [ACD/IUPAC Name]
(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
287403-39-8 [RN]
3-Thiomorpholinecarboxamide, 4-[[4-(2-butyn-1-yloxy)phenyl]sulfonyl]-N-hydroxy-2,2-dimethyl-, (3S)- [ACD/Index Name]
4-[[4-(2-Butynyloxy)phenyl]sulfonyl]-N-hydroxy-2,2-dimethyl-(3S)thiomorpholinecarboxamide
TMI 1
TMI-1
WAY-171318
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold for research purposes under agreement from Pfizer Inc Tocris Bioscience 5960
    • Bio Activity:

      Adam 17 (TACE) and MMP inhibitor (IC50 values are 3, 4.7, 6.6, 8.4, 12, 26 and 26 nM for MMP-13, MMP-2, MMP-1, ADAM 17, MMP-9, MMP-7 and MMP-14, respectively). Suppresses TNF-? production in an acute LPS-mouse model. Reduces severity score in an in vivo model of rheumatoid arthritis. Displays selective cytotoxicity to tumor cells and cancer stem cells in vitro. Induces tumor apoptosis in a breast cancer in vivo model. Orally bioavailable. Tocris Bioscience 5960
      Adam 17 (TACE) and MMP inhibitor (IC50 values are 3, 4.7, 6.6, 8.4, 12, 26 and 26 nM for MMP-13, MMP-2, MMP-1, ADAM 17, MMP-9, MMP-7 and MMP-14, respectively). Suppresses TNF-alpha production in an acute LPS-mouse model. Reduces severity score in an in vivo model of rheumatoid arthritis. Displays selective cytotoxicity to tumor cells and cancer stem cells in vitro. Induces tumor apoptosis in a breast cancer in vivo model. Orally bioavailable. Tocris Bioscience 5960
      Adam 17 (TACE) and MMP inhibitor; orally bioavailable Tocris Bioscience 5960
      ADAMs Tocris Bioscience 5960
      Enzymes Tocris Bioscience 5960
      Proteases Tocris Bioscience 5960

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.27
ACD/KOC (pH 5.5): 445.87
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.78
ACD/KOC (pH 7.4): 439.67
Polar Surface Area: 130 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 300.6±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-016  (Modified Grain method)
    Subcooled liquid VP: 9.33E-014 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):  412.5
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  493.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.000E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -16.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5058
   Biowin2 (Non-Linear Model)     :   0.1067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0483  (months      )
   Biowin4 (Primary Survey Model) :   3.1965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0751
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1152
 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):  1.24E-011 Pa (9.33E-014 mm Hg)
  Log Koa (Koawin est  ): 17.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E+005 
       Octanol/air (Koa) model:  5.5E+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 =  81.2540 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  3.362E+004
      Log Koc:  4.527 

 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 = 0.093 (BCF = 1.24)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.989E+014  hours   (4.162E+013 days)
    Half-Life from Model Lake :  1.09E+016  hours   (4.541E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000212        3.16         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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