ChemSpider 2D Image | SB225002 | C13H10BrN3O4

SB225002

  • Molecular FormulaC13H10BrN3O4
  • Average mass352.140 Da
  • Monoisotopic mass350.985474 Da
  • ChemSpider ID3079743

More details:

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

1-(2-Bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea [ACD/IUPAC Name]
1-(2-Bromophényl)-3-(2-hydroxy-4-nitrophényl)urée [French] [ACD/IUPAC Name]
1-(2-Bromphenyl)-3-(2-hydroxy-4-nitrophenyl)harnstoff [German] [ACD/IUPAC Name]
182498-32-4 [RN]
SB 225002
SB225002
Urea, N-(2-bromophenyl)-N'-(2-hydroxy-4-nitrophenyl)- [ACD/Index Name]
[182498-32-4] [RN]
3-(2-bromophenyl)-1-(2-hydroxy-4-nitrophenyl)urea
C112019
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 2725

    • Target Organs:

      CXCR antagonist TargetMol T1955

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2725
      Chemokine CXC Receptors Tocris Bioscience 2725
      Chemokine Receptors Tocris Bioscience 2725
      CXCR MedChem Express HY-16711
      CXCR2 TargetMol T1955
      GPCR/G protein MedChem Express HY-16711
      GPCR/G Protein TargetMol T1955
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-16711
      Potent and selective CXCR2 antagonist Tocris Bioscience 2725
      Potent and selective CXCR2 chemokine receptor antagonist (IC50 = 22 nM) that displays > 150-fold selectivity over CXCR1 receptors. Causes inhibition of IL-8 and GRO?-mediated calcium mobilization in H L60 cells (IC50 values are 8 and 10 nM respectively). Prevents IL-8-induced neutrophil chemotaxis in vitro and sequestration in vivo. Inhibits HIV replication in lymphocytes and macrophages. Tocris Bioscience 2725
      Potent and selective CXCR2 chemokine receptor antagonist (IC50 = 22 nM) that displays > 150-fold selectivity over CXCR1 receptors. Causes inhibition of IL-8 and GRO?-mediated calcium mobilization in HL60 cells (IC50 values are 8 and 10 nM respectively). Prevents IL-8-induced neutrophil chemotaxis in vitro and sequestration in vivo. Inhibits HIV replication in lymphocytes and macrophages. Tocris Bioscience 2725
      Potent and selective CXCR2 chemokine receptor antagonist (IC50 = 22 nM) that displays > 150-fold selectivity over CXCR1 receptors. Causes inhibition of IL-8 and GROalpha-mediated calcium mobilization in HL60 cells (IC50 values are 8 and 10 nM respectively). Prevents IL-8-induced neutrophil chemotaxis in vitro and sequestration in vivo. Inhibits HIV replication in lymphocytes and macrophages. Tocris Bioscience 2725
      SB225002 is a potent and selective non-peptide inhibitor of CXCR2 with IC50 of 22 nM; MedChem Express http://www.medchemexpress.com/BRD4770.html
      SB225002 is a potent and selective non-peptide inhibitor of CXCR2 with IC50 of 22 nM; >150-fold selectivity over CXCR1 and four other 7-TMRs.; IC50 value: 22 nM(inhibition of 125I-IL-8 binding to CXCR2) [1]; Target: CXCR2 inhibitor; in vitro: SB 225002 potently inhibited human and rabbit neutrophil chemotaxis induced by both IL-8 and GROalpha [1]. MedChem Express HY-16711
      SB225002 is a potent and selective non-peptide inhibitor of CXCR2 with IC50 of 22 nM; >150-fold selectivity over CXCR1 and four other 7-TMRs.;IC50 value: 22 nM(inhibition of 125I-IL-8 binding to CXCR2) [1];Target: CXCR2 inhibitor;In vitro: SB 225002 potently inhibited human and rabbit neutrophil chemotaxis induced by both IL-8 and GROalpha [1]. SB-265610 antagonizes rat cytokine-induced neutrophil chemoattractant-1 (CINC-1)-induced calcium mobilization, IC50 = 3.7 nM, and rat neutrophil chemotaxis in a concentration-dependent manner, IC50 = 70 nM [2]. ;In vivo: SB 225002 selectively blocked IL-8-induced neutrophil margination in rabbits [1]. Newborn rats exposed to 95% O2 for 8 days had increased lung neutrophil content. Injection with 1 to 3 mg/kg SB-265610 on days 3 to 5 reduced hyperoxia-induced neutrophil accumulation in bronchoalveolar lavage and whole lung myeloperoxidase accumulation at the highest doses [2]. i.p. treatment with SB225002 significantly attenuated the increas MedChem Express HY-16711

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

Density: 1.8±0.1 g/cm3
Boiling Point: 401.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 196.7±28.7 °C
Index of Refraction: 1.765
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 351.59
ACD/KOC (pH 5.5): 2307.57
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 223.40
ACD/KOC (pH 7.4): 1466.20
Polar Surface Area: 107 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 196.3±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-011  (Modified Grain method)
    Subcooled liquid VP: 3.63E-009 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):  3.602
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.747E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -15.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2803
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1718  (months      )
   Biowin4 (Primary Survey Model) :   3.1175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2346
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0347
 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):  4.84E-007 Pa (3.63E-009 mm Hg)
  Log Koa (Koawin est  ): 18.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2 
       Octanol/air (Koa) model:  1.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1373 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3921
      Log Koc:  3.593 

 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 = 2.206 (BCF = 160.5)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.037E+013  hours   (2.515E+012 days)
    Half-Life from Model Lake : 6.586E+014  hours   (2.744E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       2.95e-008       15           1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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