ChemSpider 2D Image | BAY 61-3606 | C20H18N6O3

BAY 61-3606

  • Molecular FormulaC20H18N6O3
  • Average mass390.395 Da
  • Monoisotopic mass390.144043 Da
  • ChemSpider ID8375889

More details:

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

2-(7-(3,4-dimethoxyphenyl)imidazo(1,2-c)pyrimidin-5-ylamino)nicotinamide
2-{[7-(3,4-Dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino}nicotinamid [German] [ACD/IUPAC Name]
2-{[7-(3,4-Dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino}nicotinamide [ACD/IUPAC Name]
2-{[7-(3,4-Diméthoxyphényl)imidazo[1,2-c]pyrimidin-5-yl]amino}nicotinamide [French] [ACD/IUPAC Name]
2-{[7-(3,4-DIMETHOXYPHENYL)IMIDAZO[1,2-C]PYRIMIDIN-5-YL]AMINO}PYRIDINE-3-CARBOXAMIDE
3-Pyridinecarboxamide, 2-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]- [ACD/Index Name]
732983-37-8 [RN]
BAY 61-3606
BAY-61-3606 FREE BASE
2-[[7-(3,4-dimethoxyphenyl)-5-imidazo[1,2-c]pyrimidinyl]amino]-3-pyridinecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61G8S0H9KX [DBID]
UNII:61G8S0H9KX [DBID]
UNII-61G8S0H9KX [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      BAY 61-3606 is a potent, ATP-competitive, reversible, and highly selective inhibitor of Syk tyrosine kinase activity (Ki= 7.5 nM) with no inhibitory effect against Btk, Fyn, Itk, Lyn, and Src. MedChem Express
      BAY 61-3606 is a potent, ATP-competitive, reversible, and highly selective inhibitor of Syk tyrosine kinase activity (Ki= 7.5 nM) with no inhibitory effect against Btk, Fyn, Itk, Lyn, and Src.; IC50 value: 7.5 nM (Ki) [1]; Target: Syk; in vitro: BAY 61-3606 inhibited not only degranulation (IC50 values between 5 and 46 nM) but also lipid mediator and cytokine synthesis in mast cells. MedChem Express HY-76474
      BAY 61-3606 is a potent, ATP-competitive, reversible, and highly selective inhibitor of Syk tyrosine kinase activity (Ki= 7.5 nM) with no inhibitory effect against Btk, Fyn, Itk, Lyn, and Src.;IC50 value: 7.5 nM (Ki) [1];Target: Syk;In vitro: BAY 61-3606 inhibited not only degranulation (IC50 values between 5 and 46 nM) but also lipid mediator and cytokine synthesis in mast cells. BAY 61-3606 was highly efficacious in basophils obtained from healthy human subjects (IC50 = 10 nM) and seems to be at least as potent in basophils obtained from atopic (high serum IgE) subjects (IC50 = 8.1 nM). B cell receptor activation and receptors for Fc portion of IgG signaling in eosinophils and monocytes were also potently suppressed by BAY 61-3606 [1]. We identified BAY61-3606 as an inhibitor of proliferation in colorectal cancer cells expressing mutant forms of K-RAS, but not in isogenic cells expressing wild-type K-RAS. In addition to its anti-proliferative effects in mutant cells, BAY61-3606 e MedChem Express HY-76474
      Protein Tyrosine Kinase/RTK MedChem Express HY-76474
      Protein Tyrosine Kinase/RTK; MedChem Express HY-76474
      Syk MedChem Express HY-76474

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 102.47
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 114.48
Polar Surface Area: 117 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 275.3±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.84E-012 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):  12.52
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.149E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -19.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.7517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8169  (months      )
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0486
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0305
 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):  2.45E-010 Pa (1.84E-012 mm Hg)
  Log Koa (Koawin est  ): 22.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  4.76E+009 
   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 = 261.3252 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.469 Min
   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    :  846.9
      Log Koc:  2.928 

 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 = 1.507 (BCF = 32.14)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+018  hours   (5.155E+016 days)
    Half-Life from Model Lake :  1.35E+019  hours   (5.624E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       4.95e-009       0.982        1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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