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ChemSpider 2D Image | Radezolid | C22H23FN6O3

Radezolid

  • Molecular FormulaC22H23FN6O3
  • Average mass438.455 Da
  • Monoisotopic mass438.181580 Da
  • ChemSpider ID9399462

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

53PC6LO35W
869884-78-6 [RN]
Acetamide, N-[[(5S)-3-[2-fluoro-4'-[[(1H-1,2,3-triazol-5-ylmethyl)amino]methyl][1,1'-biphenyl]-4-yl]-2-oxo-5-oxazolidinyl]methyl]- [ACD/Index Name]
N-{[(5S)-3-(2-Fluor-4'-{[(1H-1,2,3-triazol-4-ylmethyl)amino]methyl}-4-biphenylyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamid [German] [ACD/IUPAC Name]
N-{[(5S)-3-(2-Fluoro-4'-{[(1H-1,2,3-triazol-4-ylmethyl)amino]methyl}-4-biphenylyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide [ACD/IUPAC Name]
N-{[(5S)-3-(2-Fluoro-4'-{[(1H-1,2,3-triazol-4-ylméthyl)amino]méthyl}-4-biphénylyl)-2-oxo-1,3-oxazolidin-5-yl]méthyl}acétamide [French] [ACD/IUPAC Name]
Radezolid [INN] [USAN] [Wiki]
Radezolid [Spanish] [INN]
Radézolid [French] [INN]
Radezolidum [Latin] [INN]
More...

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

8999 [DBID]
RX-01_667 [DBID]
RX-103 [DBID]
RX-1741 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Antibacterial MedChem Express HY-14800
      Anti-infection MedChem Express HY-14800
      Anti-infection; MedChem Express HY-14800
      Radezolid (RX-1741) is a novel oxazolidinone antibiotic agent. MedChem Express
      Radezolid (RX-1741) is a novel oxazolidinone antibiotic agent.; IC50 Value:; Target: Anti-infection; Radezolid is a novel oxazolidinone antibiotic being developed by Rib-X Pharmaceuticals, Inc. MedChem Express HY-14800
      Radezolid (RX-1741) is a novel oxazolidinone antibiotic agent.;IC50 Value:;Target: Anti-infectionRadezolid is a novel oxazolidinone antibiotic being developed by Rib-X Pharmaceuticals, Inc. for the treatment of serious multi-drug?resistant infections. Radezolid has completed two phase-II clinical trials. One of these clinical trials was for uncomplicated skin and skin-structure infections (uSSSI) and the other clinical trial was for community acquired pneumonia (CAP). From Wikipedia MedChem Express HY-14800

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

Density: 1.3±0.1 g/cm3
Boiling Point: 712.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.7±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.94
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 31.45
Polar Surface Area: 112 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 328.1±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-017  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  26.72
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1312.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -17.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1723
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7468  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4221
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4668
 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):  1.25E-011 Pa (9.4E-014 mm Hg)
  Log Koa (Koawin est  ): 19.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+005 
       Octanol/air (Koa) model:  1.16E+007 
   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 = 119.6250 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 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    :  5.628E+005
      Log Koc:  5.750 

 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 = 0.940 (BCF = 8.712)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+016  hours   (7.339E+014 days)
    Half-Life from Model Lake : 1.922E+017  hours   (8.007E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       6.42e-006       2.15         1000       
   Water     19.9            4.32e+003    1000       
   Soil      80              8.64e+003    1000       
   Sediment  0.096           3.89e+004    0          
     Persistence Time: 3.39e+003 hr

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