ChemSpider 2D Image | LX-623 | C21H12ClF5N2

LX-623

  • Molecular FormulaC21H12ClF5N2
  • Average mass422.778 Da
  • Monoisotopic mass422.060913 Da
  • ChemSpider ID20566297

More details:






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

2-(2-Chlor-4-fluorbenzyl)-3-(4-fluorphenyl)-7-(trifluormethyl)-2H-indazol [German] [ACD/IUPAC Name]
2-(2-Chloro-4-fluorobenzyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole [ACD/IUPAC Name]
2-(2-Chloro-4-fluorobenzyl)-3-(4-fluorophényl)-7-(trifluorométhyl)-2H-indazole [French] [ACD/IUPAC Name]
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)indazole
2H-Indazole, 2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)-7-(trifluoromethyl)- [ACD/Index Name]
4W82FEU838
875787-07-8 [RN]
LX-623
LXR623
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 5951
    • Target Organs:

      LXR agonist TargetMol T1783
    • Bio Activity:

      Enzyme TargetMol T1783
      LXR MedChem Express HY-10629
      LXR TargetMol T1783
      LXR-like Receptors Tocris Bioscience 5951
      Nuclear Receptors Tocris Bioscience 5951
      Others MedChem Express HY-10629
      Potent LXR agonist Tocris Bioscience 5951
      Potent LXR agonist (IC50 values are 24 and 179 nM for LXR? and LXR?, respectively). Reduces total serum cholesterol and LDL cholesterol, and inhibits lesion growth in models of atherosclerosis. Increases ABCA1 and ABCG1 mRNA levels in rat peripheral blood cells. Orally bioavailable. Tocris Bioscience 5951
      Potent LXR agonist (IC50 values are 24 and 179 nM for LXRbeta and LXRalpha, respectively). Reduces total serum cholesterol and LDL cholesterol, and inhibits lesion growth in models of atherosclerosis. Increases ABCA1 and ABCG1 mRNA levels in rat peripheral blood cells. Orally bioavailable. Tocris Bioscience 5951
      WAY-252623 (LXR-623) is a highly selective and orally bioavailable synthetic modulator of LXR. MedChem Express
      WAY-252623 (LXR-623) is a highly selective and orally bioavailable synthetic modulator of LXR.; IC50 Value:; Target: LXR; in vitro: In nonhuman primates with normal lipid levels, WAY-252623 significantly reduced total (50-55%) and LDL-cholesterol (LDLc) (70-77%) in a time- and dose-dependent manner as well as increased expression of the target genes ABCA1/G1 in peripheral blood cells [1].; in vivo: LXR-623 was absorbed rapidly with peak concentrations (C(max)) achieved at approximately 2 hours. MedChem Express HY-10629
      WAY-252623 (LXR-623) is a highly selective and orally bioavailable synthetic modulator of LXR.;IC50 Value:;Target: LXR;In vitro: In nonhuman primates with normal lipid levels, WAY-252623 significantly reduced total (50-55%) and LDL-cholesterol (LDLc) (70-77%) in a time- and dose-dependent manner as well as increased expression of the target genes ABCA1/G1 in peripheral blood cells [1].;In vivo: LXR-623 was absorbed rapidly with peak concentrations (C(max)) achieved at approximately 2 hours. The C(max) and area under the concentration-time curve increased in a dose-proportional manner. The mean terminal disposition half-life was between 41 and 43 hours independently of dose. LXR activation resulted in a dose-dependent increase in ABCA1 and ABCG1 expression [2]. Twelve cynomolgous monkeys maintained on normal chow were orally dosed with 0, 15 and 50 mg/kg/day of LXR-623 (n = 4 per dose group). Blood was collected prior to the first dose (day 0) to serve as a baseline and again on da MedChem Express HY-10629

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 273.4±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 100.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23546.55
ACD/KOC (pH 5.5): 46882.52
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23546.55
ACD/KOC (pH 7.4): 46882.52
Polar Surface Area: 18 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 301.1±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.001388
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7766
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7314  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4261
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5278
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4080 E-12 cm3/molecule-sec
      Half-Life =     1.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.165E+006
      Log Koc:  6.962 

 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 = 4.451 (BCF = 2.825e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2882  hours   (120.1 days)
    Half-Life from Model Lake : 3.161E+004  hours   (1317 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0422          24.7         1000       
   Water     0.717           4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  53              3.89e+004    0          
     Persistence Time: 1.23e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement