ChemSpider 2D Image | bindarit | C19H20N2O3

bindarit

  • Molecular FormulaC19H20N2O3
  • Average mass324.374 Da
  • Monoisotopic mass324.147400 Da
  • ChemSpider ID64454

More details:

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

130641-38-2 [RN]
2-[(1-Benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid [ACD/IUPAC Name]
2-[(1-Benzyl-1H-indazol-3-yl)methoxy]-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-[(1-benzyl-1H-indazol-3-yl)méthoxy]-2-méthylpropanoïque [French] [ACD/IUPAC Name]
bindarit [INN] [USAN]
bindarit [French] [INN]
bindarit [Spanish] [INN]
bindaritum [Latin] [INN]
JQ11LH711M
Propanoic acid, 2-methyl-2-[[1-(phenylmethyl)-1H-indazol-3-yl]methoxy]- [ACD/Index Name]
More...

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

6689 [DBID]
AF 2838 [DBID]
D03116 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Bindarit(AF-2838), a CCL2, CCL7 and CCL8 inhibitor, is an anti-inflammatory agent. MedChem Express
      Bindarit(AF-2838), a CCL2, CCL7 and CCL8 inhibitor, is an anti-inflammatory agent.; Target: Others; Bindarit exhibits selective inhibition against monocyte chemotactic proteins MCP-1/CCL2, MCP-3/CCL7 and MCP-2/CCL8. MedChem Express HY-B0498
      Bindarit(AF-2838), a CCL2, CCL7 and CCL8 inhibitor, is an anti-inflammatory agent.;Target: Bindarit exhibits selective inhibition against monocyte chemotactic proteins MCP-1/CCL2, MCP-3/CCL7 and MCP-2/CCL8. Oral administration of Bindarit at 50 mg/kg in NZB/W mice delays the onset of proteinuria, significantly protects from renal function impairment, and prolongs survival of NZB/W mice or lupus mice. Bindarit treatment completely MCP-1 up-regulation during the progression of nephritis [1]. Inhibition of MCP-1 with Bindarit also reduces tumor growth and macrophage recruitment, rendering necrotic tumor masses in human melanoma xenografts [2]. Bindarit is effective in reducing neointima formation in both non-hyperlipidaemic and hyperlipidaemic animal models of vascular injury by a direct effect on VSMC proliferation and migration and by reducing neointimal macrophage content [3]. Administration of Bindarit results in impaired metastatic disease in prostate cancer PC-3M-Luc2 xeno MedChem Express HY-B0498
      Others MedChem Express HY-B0498

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.1±27.3 °C
Index of Refraction: 1.595
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 8.07
ACD/KOC (pH 5.5): 44.53
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 64 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 273.1±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.5E-008 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):  27.52
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.962 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 :   7.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2626
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0393
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3831
 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):  1.27E-005 Pa (9.5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4030 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.5
      Log Koc:  2.742 

 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: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.417E+009  hours   (5.905E+007 days)
    Half-Life from Model Lake : 1.546E+010  hours   (6.442E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       7.49e-005       2.51         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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