ChemSpider 2D Image | Tedizolid | C17H15FN6O3

Tedizolid

  • Molecular FormulaC17H15FN6O3
  • Average mass370.338 Da
  • Monoisotopic mass370.118958 Da
  • ChemSpider ID9409096

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

Tedizolid [INN] [USAN] [Wiki]
(5R)-3-{3-Fluor-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(5R)-3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one
(5R)-3-{3-Fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(5R)-3-{3-Fluoro-4-[6-(2-méthyl-2H-tétrazol-5-yl)-3-pyridinyl]phényl}-5-(hydroxyméthyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
2-Oxazolidinone, 3-[3-fluoro-4-[6-(2-methyl-2H-tetrazol-5-yl)-3-pyridinyl]phenyl]-5-(hydroxymethyl)-, (5R)- [ACD/Index Name]
856866-72-3 [RN]
Torezolid [Wiki]
TR-701
(5R)-3-[3-fluoro-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9136 [DBID]
97HLQ82NGL [DBID]
TR-700 [DBID]
UNII:97HLQ82NGL [DBID]
DA 7157 [DBID]
DA-7157 [DBID]
TR 700 [DBID]
UNII-97HLQ82NGL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2<element>H</element>-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5<stereo>R</stereo>)-5-(hydroxymeth yl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used for the treatment of acute bacterial skin and skin structure infections caused by certain susceptibl e bacteria, including <ital>Staphylococcus aureus</ital> (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various <ital>Streptococcus</ital> species, and <ital>Ent erococcus faecalis</ital>. ChEBI CHEBI:82717
      A member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used for the treatment of acute bacterial skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. ChEBI CHEBI:82717

    • Bio Activity:

      Antibacterial MedChem Express HY-14855
      Anti-infection MedChem Express HY-14855
      Anti-infection; MedChem Express HY-14855
      Torezolid (TR-701; tedizolid) is a novel oxazolidinone for gram-positive infections.; IC50 Value: 8.7 ?M(MAO-A); 5.7 ?M(MAO-B); Target: Antibacterial; Tedizolid was reversible inhibitors of human MAO-A and MAO-B; the 50% inhibitory concentration (IC50) for tedizolid was 8.7 ?M for MAO-A and 5.7 ?M for MAO-B. MedChem Express HY-14855

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

Density: 1.6±0.1 g/cm3
Boiling Point: 614.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 325.4±34.3 °C
Index of Refraction: 1.725
Molar Refractivity: 93.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.09
ACD/KOC (pH 5.5): 182.08
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.09
ACD/KOC (pH 7.4): 182.09
Polar Surface Area: 106 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 235.6±7.0 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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-015  (Modified Grain method)
    Subcooled liquid VP: 5.9E-013 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):  876
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5712e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -17.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1551
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8729  (months      )
   Biowin4 (Primary Survey Model) :   3.6312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1568
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9032
 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):  7.87E-011 Pa (5.9E-013 mm Hg)
  Log Koa (Koawin est  ): 17.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+004 
       Octanol/air (Koa) model:  2.03E+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 =  30.5171 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.206 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    :  1.303E+004
      Log Koc:  4.115 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.391E+015  hours   (2.246E+014 days)
    Half-Life from Model Lake : 5.881E+016  hours   (2.45E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.78e-006       8.41         1000       
   Water     44.9            1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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