ChemSpider 2D Image | Lonidamine | C15H10Cl2N2O2

Lonidamine

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID36170

More details:



Featured data source



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

1-(2,4-Dichlorbenzyl)-1H-indazol-3-carbonsäure [German] [ACD/IUPAC Name]
1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid [ACD/IUPAC Name]
1H-Indazole-3-carboxylic acid, 1-[(2,4-dichlorophenyl)methyl]- [ACD/Index Name]
50264-69-2 [RN]
Acide 1-(2,4-dichlorobenzyl)-1H-indazole-3-carboxylique [French] [ACD/IUPAC Name]
DICA
lonidamina [Spanish] [INN]
lonidaminum [Latin]
1-(2,4-dichlorbenzyl)-indazole-3-carboxylic acid
More...

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

AF 1890 [DBID]
AF-1890 [DBID]
BRN 0894483 [DBID]
CCRIS 3516 [DBID]
EU-0100718 [DBID]
KN-228 [DBID]
L4900_SIGMA [DBID]
Lopac-L-4900 [DBID]
MLS000028822 [DBID]
NCGC00015609-01 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      60-22-40 LKT Labs [L5658]
      H302 H351 H360 LKT Labs [L5658]
      IRRITANT Matrix Scientific 076192
      None LKT Labs [L5658]
      P261; P262 Biosynth Q-201318
      T LKT Labs [L5658]
    • Target Organs:

      Hexokinase inhibitor TargetMol T0239
    • Bio Activity:

      Anticancer and antispermatogenic agent in vitro and in vivo. Inhibits cellular energy metabolism in some cells via inhibition of mitochondrial hexokinase. Also blocks CFTR Cl- channels in vitro. Tocris Bioscience 1646
      Enzyme TargetMol T0239
      hexokinase TargetMol T0239
      Lonidamine is an orally administered small molecule hexokinase inactivator. MedChem Express
      Lonidamine is an orally administered small molecule hexokinase inactivator.; Target: Others; Lonidamine is a derivative of indazole-3-carboxylic acid, which for a long time, has been known to inhibit aerobic glycolysis in cancer cells. MedChem Express HY-B0486
      Mitochondrial hexokinase inhibitor Tocris Bioscience 1646
      Others MedChem Express HY-B0486

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

Density: 1.5±0.1 g/cm3
Boiling Point: 537.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.1±28.7 °C
Index of Refraction: 1.678
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 23.97
ACD/KOC (pH 5.5): 81.18
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 2.84
ACD/KOC (pH 7.4): 9.63
Polar Surface Area: 55 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 217.3±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-009  (Modified Grain method)
    MP  (exp database):  207 deg C
    Subcooled liquid VP: 1.64E-007 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):  0.9659
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57855 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.487E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -9.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4067
   Biowin2 (Non-Linear Model)     :   0.0407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1641  (months      )
   Biowin4 (Primary Survey Model) :   3.0614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1478
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3782
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 14.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  40 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9593 E-12 cm3/molecule-sec
      Half-Life =     0.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1801
      Log Koc:  3.256 

 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: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+008  hours   (6.373E+006 days)
    Half-Life from Model Lake : 1.669E+009  hours   (6.952E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000293        16.1         1000       
   Water     7.29            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr




                    

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