ChemSpider 2D Image | Sutezolid | C16H20FN3O3S

Sutezolid

  • Molecular FormulaC16H20FN3O3S
  • Average mass353.412 Da
  • Monoisotopic mass353.120941 Da
  • ChemSpider ID409595
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

168828-58-8 [RN]
9444
Acetamide, N-[[(5S)-3-[3-fluoro-4-(4-thiomorpholinyl)phenyl]-2-oxo-5-oxazolidinyl]methyl]- [ACD/Index Name]
N-({(5S)-3-[3-Fluor-4-(4-thiomorpholinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamid [German] [ACD/IUPAC Name]
N-({(5S)-3-[3-Fluoro-4-(4-thiomorpholinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide [ACD/IUPAC Name]
N-({(5S)-3-[3-Fluoro-4-(4-thiomorpholinyl)phényl]-2-oxo-1,3-oxazolidin-5-yl}méthyl)acétamide [French] [ACD/IUPAC Name]
N-({(5S)-3-[3-fluoro-4-(thiomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide
PF-02341272
Sutezolid [Spanish] [INN]
More...

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

3A71182L8P [DBID]
PNU-100480 [DBID]
AIDS045415 [DBID]
AIDS-045415 [DBID]
PNU 100480 [DBID]
PNU 100592 [DBID]
U-100480 [DBID]
UNII:3A71182L8P [DBID]
UNII-3A71182L8P [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1762
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1762
      no pictogram Axon Medchem 1762
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1762
      Warning Axon Medchem 1762
    • Bio Activity:

      Antibacterial MedChem Express HY-10392
      Anti-infection; MedChem Express HY-10392
      Sutezolid (PNU-100480) is an oxazolidinone antimicrobial being developed for the treatment of tuberculosis.;Target: AntibacterialSutezolid is a much-awaited drug candidate for treatment of Mycobacterium tuberculosis. [1] Sutezolid is an oxazolidinone antibiotic currently in development as a treatment forextensively drug-resistant tuberculosis. Sutezolid is a linezolid analog with superior bactericidal activity against Mycobacterium tuberculosis in the hollow fiber, whole blood and mouse models. Like linezolid, it is unaffected by mutations conferring resistance to standard TB drugs. This study of sutezolid is its first in tuberculosis patients.[2] MedChem Express HY-10392

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.1±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 78.80
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.30
ACD/KOC (pH 7.4): 220.44
Polar Surface Area: 87 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 267.5±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 3.19E-009 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):  91.92
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  547.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1463
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7071
 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):  4.25E-007 Pa (3.19E-009 mm Hg)
  Log Koa (Koawin est  ): 14.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05 
       Octanol/air (Koa) model:  49.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7099 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4471
      Log Koc:  3.650 

 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 = 0.930 (BCF = 8.515)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.879E+010  hours   (2.866E+009 days)
    Half-Life from Model Lake : 7.505E+011  hours   (3.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       2.75e-005       2.8          1000       
   Water     20.2            4.32e+003    1000       
   Soil      79.7            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 3.35e+003 hr




                    

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