ChemSpider 2D Image | YM90709 | C22H21N3O2

YM90709

  • Molecular FormulaC22H21N3O2
  • Average mass359.421 Da
  • Monoisotopic mass359.163391 Da
  • ChemSpider ID940285

More details:






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

163769-88-8 [RN]
2,3-Dimethoxy-6,6-dimethyl-5,6-dihydrobenzo[7,8]indolizino[2,3-b]chinoxalin [German] [ACD/IUPAC Name]
2,3-Dimethoxy-6,6-dimethyl-5,6-dihydrobenzo[7,8]indolizino[2,3-b]quinoxaline [ACD/IUPAC Name]
2,3-Diméthoxy-6,6-diméthyl-5,6-dihydrobenzo[7,8]indolizino[2,3-b]quinoxaline [French] [ACD/IUPAC Name]
Benz[7,8]indolizino[2,3-b]quinoxaline, 5,6-dihydro-2,3-dimethoxy-6,6-dimethyl- [ACD/Index Name]
YM 90709
YM90709
YM-90709
[163769-88-8] [RN]
16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14(19),15,17-nonaene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00454872 [DBID]
NCGC00025256-01 [DBID]
Tocris-1675 [DBID]
ZINC00828676 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of Astellas Pharma Inc. Tocris Bioscience 1675
    • Bio Activity:

      Antineoplastic agent Zerenex Molecular [ZBioX-0708]
      Cytokine Receptors Tocris Bioscience 1675
      Enzyme-Linked Receptors Tocris Bioscience 1675
      Immunology/Inflammation; MedChem Express HY-19969
      Interleukin Related MedChem Express HY-19969
      Interleukin-5 receptor antagonist Tocris Bioscience 1675
      Novel, selective inhibitor of interleukin-5 (IL-5) (IC50 = 0.45 - 1 mM). Inhibits IL-5-prolonged eosinophil survival and IL-5-induced tyrosine phosphorylation of JAK2 without inhibiting GM-CSF-mediate d effects. Inhibits antigen-induced eosinophil and lymphocyte recruitment in rat airways in vivo, without affecting peripheral blood or bone marrow leukocytes. Tocris Bioscience 1675
      Novel, selective inhibitor of interleukin-5 (IL-5) (IC50 = 0.45 - 1 mM). Inhibits IL-5-prolonged eosinophil survival and IL-5-induced tyrosine phosphorylation of JAK2 without inhibiting GM-CSF-mediated effects. Inhibits antigen-induced eosinophil and lymphocyte recruitment in rat airways in vivo, without affecting peripheral blood or bone marrow leukocytes. Tocris Bioscience 1675

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 579.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 304.3±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 103.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6456.63
ACD/KOC (pH 5.5): 18560.17
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6467.58
ACD/KOC (pH 7.4): 18591.64
Polar Surface Area: 49 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 279.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.06807
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.913E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -11.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7110
   Biowin2 (Non-Linear Model)     :   0.7782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0017  (months      )
   Biowin4 (Primary Survey Model) :   3.2614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1044
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2502
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0017 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.957E+005
      Log Koc:  5.292 

 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 = 2.719 (BCF = 523.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.826E+009  hours   (2.011E+008 days)
    Half-Life from Model Lake : 5.265E+010  hours   (2.194E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.000127        2.29         1000       
   Water     7.81            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.71            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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