ChemSpider 2D Image | BX 471 | C21H24ClFN4O3

BX 471

  • Molecular FormulaC21H24ClFN4O3
  • Average mass434.892 Da
  • Monoisotopic mass434.152100 Da
  • ChemSpider ID446941

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5-CHLORO-2-{2-[(2R)-4-[(4-FLUOROPHENYL)METHYL]-2-METHYLPIPERAZIN-1-YL]-2-OXOETHOXY}PHENYL)UREA
1-(5-Chlor-2-{2-[(2R)-4-(4-fluorbenzyl)-2-methyl-1-piperazinyl]-2-oxoethoxy}phenyl)harnstoff [German] [ACD/IUPAC Name]
1-(5-Chloro-2-{2-[(2R)-4-(4-fluorobenzyl)-2-methyl-1-piperazinyl]-2-oxoethoxy}phenyl)urea [ACD/IUPAC Name]
1-(5-Chloro-2-{2-[(2R)-4-(4-fluorobenzyl)-2-méthyl-1-pipérazinyl]-2-oxoéthoxy}phényl)urée [French] [ACD/IUPAC Name]
1-(5-chloro-2-{2-[(2R)-4-(4-fluorobenzyl)-2-methylpiperazin-1-yl]-2-oxoethoxy}phenyl)urea
217645-70-0 [RN]
BX 471
BX-471 FREE BASE
Urea, N-[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-2-oxoethoxy]phenyl]- [ACD/Index Name]
(2R)-1-[[[4-Chloro-2-(ureido)phenoxy]methyl]carbonyl]-2-methyl-4-(4-fluorobenzyl)piperazine
More...

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

76K17ZG4ZN [DBID]
AIDS186689 [DBID]
AIDS-186689 [DBID]
UNII:76K17ZG4ZN [DBID]
UNII-76K17ZG4ZN [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3496
      BX471 is a potent, selective non-peptide CCR1 antagonist (Ki = 1 nM for human CCR1); exhibits 250-fold selectivity for CCR1 over CCR2, CCR5 and CXCR4.; IC50 value: 1 nM(Ki) [1]; Target: CCR1; BX471 inhibits MIP-?/CCL3-induced intracellular Ca2+ mobilization. MedChem Express HY-12080
      CCR MedChem Express HY-12080
      Chemokine CC Receptors Tocris Bioscience 3496
      Chemokine Receptors Tocris Bioscience 3496
      GPCR/G protein MedChem Express HY-12080
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-12080
      Potent, selective CCR1 antagonist Tocris Bioscience 3496
      Potent, selective non-peptide CCR1 antagonist (Ki = 1 nM for human CCR1). Exhibits 250-fold selectivity for CCR1 over CCR2, CCR5 and CXCR4. Inhibits MIP-?/CCL3-induced intracellular Ca2+ mobilization. Orally active; effectively reduces disease severity in a rat model of multiple sclerosis. Decreases renal fibrosis in a mouse model of obstructive nephropathy. Tocris Bioscience 3496
      Potent, selective non-peptide CCR1 antagonist (Ki = 1 nM for human CCR1). Exhibits 250-fold selectivity for CCR1 over CCR2, CCR5 and CXCR4. Inhibits MIP-?/CCL3-induced intracellular Ca2+ mobilization. Orally active; effectively reduces disease severity in a rat model of multiple sclerosis. Decreases renal fibrosis in a mouse model of obstructive nephropathy. Tocris Bioscience 3496
      Potent, selective non-peptide CCR1 antagonist (Ki = 1 nM for human CCR1). Exhibits 250-fold selectivity for CCR1 over CCR2, CCR5 and CXCR4. Inhibits MIP-alpha/CCL3-induced intracellular Ca2+ mobilization. Orally active; effectively reduces disease severity in a rat model of multiple sclerosis. Decreases renal fibrosis in a mouse model of obstructive nephropathy. Tocris Bioscience 3496

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.8±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 48.95
ACD/KOC (pH 5.5): 476.18
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.80
ACD/KOC (pH 7.4): 854.09
Polar Surface Area: 88 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 322.9±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-012  (Modified Grain method)
    Subcooled liquid VP: 3.03E-010 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):  34.59
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.886E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -19.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3151
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2574  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1978
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0804
 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):  4.04E-008 Pa (3.03E-010 mm Hg)
  Log Koa (Koawin est  ): 21.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74.3 
       Octanol/air (Koa) model:  3.87E+008 
   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 = 159.9211 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 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    :  2.878E+004
      Log Koc:  4.459 

 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 = 0.859 (BCF = 7.232)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.355E+017  hours   (3.065E+016 days)
    Half-Life from Model Lake : 8.024E+018  hours   (3.343E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       3.58e-011       1.61         1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.09e+003 hr

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