ChemSpider 2D Image | GW2580 | C20H22N4O3

GW2580

  • Molecular FormulaC20H22N4O3
  • Average mass366.414 Da
  • Monoisotopic mass366.169189 Da
  • ChemSpider ID9792308

More details:

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

2,4-Pyrimidinediamine, 5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
5-({3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl}methyl)pyrimidine-2,4-diamine
5-(3-methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine
5-{3-Methoxy-4-[(4-methoxybenzyl)oxy]benzyl}-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-{3-Methoxy-4-[(4-methoxybenzyl)oxy]benzyl}-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-{3-Méthoxy-4-[(4-méthoxybenzyl)oxy]benzyl}-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-{3-methoxy-4-[(4-methoxybenzyl)oxy]benzyl}pyrimidine-2,4-diamine
870483-87-7 [RN]
GW 2580
GW2580
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      c-FMS inhibitor TargetMol T2659

    • Bio Activity:

      c-Fms MedChem Express HY-10917
      c-Fms kinase TargetMol T2659
      Enzyme-Linked Receptors Tocris Bioscience 5673
      GW2580 is an orally bioavailable inhibitor of c-FMS kinase; completely inhibited human cFMS kinase in vitro at 0.06 microM and was inactive against 26 other kinases. MedChem Express
      GW2580 is an orally bioavailable inhibitor of c-FMS kinase; completely inhibited human cFMS kinase in vitro at 0.06 microM and was inactive against 26 other kinases.; IC50 value: 60 nM (100% inhibition in vitro) [1]; Target: c-Fms kinase inhibitor; in vitro: GW2580 at 1 microM completely inhibited CSF-1-induced growth of mouse M-NFS-60 myeloid cells and human monocytes and completely inhibited bone degradation in cultures of human osteoclasts, rat calvaria, and rat fetal long bone. MedChem Express HY-10917
      GW2580 is an orally bioavailable inhibitor of c-FMS kinase; completely inhibited human cFMS kinase in vitro at 0.06 microM and was inactive against 26 other kinases.;IC50 value: 60 nM (100% inhibition in vitro) [1];Target: c-Fms kinase inhibitor;In vitro: GW2580 at 1 microM completely inhibited CSF-1-induced growth of mouse M-NFS-60 myeloid cells and human monocytes and completely inhibited bone degradation in cultures of human osteoclasts, rat calvaria, and rat fetal long bone. In contrast, GW2580 did not affect the growth of mouse NS0 lymphoblastoid cells, human endothelial cells, human fibroblasts, or five human tumor cell lines. GW2580 also did not affect lipopolysaccharide (LPS)-induced TNF, IL-6, and prostaglandin E2 production in freshly isolated human monocytes and mouse macrophages [1]. GW2580 selectively inhibited cFMS kinase compared with 186 other kinases in vitro and completely inhibited CSF-1-induced growth of rat monocytes, with an IC(50) value of 0.2 microM [2].;In MedChem Express HY-10917
      Other RTKs Tocris Bioscience 5673
      Potent and selective cFMS kinase inhibitor (IC50 = 0.06 ?M). Exhibits selectivity for cFMS kinase over 186 other kinases. Inhibits CSF-1-induced growth of rat monocytes in vitro. Also inhibits bone resorption in osteoclast cultures, as well as connective tissue and bone destruction in a rat adjuvant arthritis model. Suppresses M-NFS-60 tumor cell growth in mice. Orally bioavailable. Tocris Bioscience 5673
      Potent and selective cFMS kinase inhibitor (IC50 = 0.06 muM). Exhibits selectivity for cFMS kinase over 186 other kinases. Inhibits CSF-1-induced growth of rat monocytes in vitro. Also inhibits bone resorption in osteoclast cultures, as well as connective tissue and bone destruction in a rat adjuvant arthritis model. Suppresses M-NFS-60 tumor cell growth in mice. Orally bioavailable. Tocris Bioscience 5673
      Protein Tyrosine Kinase/RTK MedChem Express HY-10917
      Protein Tyrosine Kinase/RTK; MedChem Express HY-10917
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 5673
      Selective cFMS kinase inhibitor; orally bioavailable Tocris Bioscience 5673
      Tyrosine Kinase/Adaptors TargetMol T2659

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.2±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 19.48
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 34.44
ACD/KOC (pH 7.4): 400.43
Polar Surface Area: 106 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 292.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-011  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  26.79
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79309 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.607E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5560
   Biowin2 (Non-Linear Model)     :   0.7881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8703  (months      )
   Biowin4 (Primary Survey Model) :   3.2651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1525
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2372
 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):  5.17E-007 Pa (3.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8 
       Octanol/air (Koa) model:  1.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2444 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.566E+004
      Log Koc:  4.552 

 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 = 1.342 (BCF = 21.97)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.807E+011  hours   (2.42E+010 days)
    Half-Life from Model Lake : 6.335E+012  hours   (2.64E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       3.66e-006       3.12         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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