ChemSpider 2D Image | Delafloxacin | C18H12ClF3N4O4

Delafloxacin

  • Molecular FormulaC18H12ClF3N4O4
  • Average mass440.760 Da
  • Monoisotopic mass440.049927 Da
  • ChemSpider ID427049

More details:






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

1-(6-Amino-3,5-difluor-2-pyridinyl)-8-chlor-6-fluor-7-(3-hydroxy-1-azetidinyl)-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
1-(6-Amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo-3-quinolinecarboxylic acid
1-(6-Amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxy-1-azetidinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
189279-58-1 [RN]
3-Quinolinecarboxylic acid, 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-1,4-dihydro-7-(3-hydroxy-1-azetidinyl)-4-oxo- [ACD/Index Name]
9064
Acide 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxy-1-azétidinyl)-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
délafloxacine [French] [INN]
delafloxacino [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6315412YVF [DBID]
ABT-492 [DBID]
RX-3341 [DBID]
WQ-3034 [DBID]
A-319492 [DBID]
ABT 492 [DBID]
AIDS109618 [DBID]
AIDS-109618 [DBID]
UNII:6315412YVF [DBID]
UNII-6315412YVF [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Antibacterial MedChem Express HY-14814
      Anti-infection MedChem Express HY-14814
      Anti-infection; MedChem Express HY-14814
      Delafloxacin (RX-3341, ABT-492) is a fluoroquinolone antibiotic agent.; IC50 Value: MICs ranging from 0.0078 to 0.125 micro g/ml for levofloxacin-resistant Streptococcus pneumoniae strains [1]; Target: Antibacterial; ABT-492 was more potent against quinolone-susceptible and -resistant gram-positive organisms, had activity similar to that of ciprofloxacin against certain members of the family Enterobacteriaceae, and had comparable activity against quinolone-susceptible, nonfermentative, gram-negative organisms.; in vitro: ABT-492 exhibited excellent in vitro activities against all 326 aerobic and anaerobic antral puncture sinus isolates tested with MICs (in micrograms per milliliter) at which 90% of the isolates tested were inhibited as follows: Haemophilus influenzae, 0.001; Moraxella catarrhalis, 0.008; and Streptococcus pneumoniae, 0.015 [2]. MedChem Express HY-14814
      Delafloxacin (RX-3341, ABT-492) is a fluoroquinolone antibiotic agent.;IC50 Value: MICs ranging from 0.0078 to 0.125 micro g/ml for levofloxacin-resistant Streptococcus pneumoniae strains [1];Target: AntibacterialABT-492 was more potent against quinolone-susceptible and -resistant gram-positive organisms, had activity similar to that of ciprofloxacin against certain members of the family Enterobacteriaceae, and had comparable activity against quinolone-susceptible, nonfermentative, gram-negative organisms.;In vitro: ABT-492 exhibited excellent in vitro activities against all 326 aerobic and anaerobic antral puncture sinus isolates tested with MICs (in micrograms per milliliter) at which 90% of the isolates tested were inhibited as follows: Haemophilus influenzae, 0.001; Moraxella catarrhalis, 0.008; and Streptococcus pneumoniae, 0.015 [2]. ABT-492 was as active as trovafloxacin against Chlamydia trachomatis, indicating good intracellular penetration and antibacterial activity [3] MedChem Express HY-14814

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

Density: 1.8±0.1 g/cm3
Boiling Point: 698.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 376.2±31.5 °C
Index of Refraction: 1.717
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 31.18
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 90.5±3.0 dyne/cm
Molar Volume: 245.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-016  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  49.54
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0199e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -24.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.6353
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3671
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8900
 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):  3.79E-011 Pa (2.84E-013 mm Hg)
  Log Koa (Koawin est  ): 26.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E+004 
       Octanol/air (Koa) model:  8.81E+013 
   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 =  17.0248 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.539 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 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    :  282
      Log Koc:  2.450 

 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: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.913E+022  hours   (4.13E+021 days)
    Half-Life from Model Lake : 1.081E+024  hours   (4.506E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.41e-013       13.8         1000       
   Water     16.8            4.32e+003    1000       
   Soil      83.1            8.64e+003    1000       
   Sediment  0.0989          3.89e+004    0          
     Persistence Time: 3.81e+003 hr




                    

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