ChemSpider 2D Image | AMG-548 | C29H27N5O

AMG-548

  • Molecular FormulaC29H27N5O
  • Average mass461.558 Da
  • Monoisotopic mass461.221558 Da
  • ChemSpider ID9342208

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{[(2S)-2-Amino-3-phenylpropyl]amino}-3-methyl-5-(2-naphthyl)-6-(4-pyridinyl)-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
2-{[(2S)-2-Amino-3-phenylpropyl]amino}-3-methyl-5-(2-naphthyl)-6-(4-pyridinyl)-4(3H)-pyrimidinone [ACD/IUPAC Name]
2-{[(2S)-2-Amino-3-phénylpropyl]amino}-3-méthyl-5-(2-naphtyl)-6-(4-pyridinyl)-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
2-{[(2S)-2-amino-3-phenylpropyl]amino}-3-methyl-5-(naphthalen-2-yl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
2-{[(2S)-2-amino-3-phenylpropyl]amino}-3-methyl-5-(naphthalen-2-yl)-6-(pyridin-4-yl)pyrimidin-4-one
4(3H)-Pyrimidinone, 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-5-(2-naphthalenyl)-6-(4-pyridinyl)- [ACD/Index Name]
864249-60-5 [RN]
AMG-548
PGR0H531I4
(S)-2-((2-amino-3-phenylpropyl)amino)-3-methyl-5-(naphthalen-2-yl)-6-(pyridin-4-yl)pyrimidin-4(3H)-one
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 3920
      Kinases Tocris Bioscience 3920
      MAPK Family Tocris Bioscience 3920
      Potent and selective inhibitor of p38? (Ki values are 0.5, 3.6, 2600 and 4100 nM for p38?, p38?, p38? and p38? respectively). Displays >1000-fold selectivity against 36 other kinases; inhibits whole b lood LPS-stimulated TNF? (IC50 = 3 nM). Efficacious in acute and chronic models of arthritis. Tocris Bioscience 3920
      Potent and selective inhibitor of p38? (Ki values are 0.5, 3.6, 2600 and 4100 nM for p38?, p38?, p38? and p38? respectively). Displays >1000-fold selectivity against 36 other kinases; inhibits whole blood LPS-stimulated TNF? (IC50 = 3 nM). Efficacious in acute and chronic models of arthritis. Tocris Bioscience 3920
      Potent and selective inhibitor of p38alpha (Ki values are 0.5, 3.6, 2600 and 4100 nM for p38alpha, p38beta, p38gamma and p38delta respectively). Displays >1000-fold selectivity against 36 other kinases; inhibits whole blood LPS-stimulated TNFalpha (IC50 = 3 nM). Efficacious in acute and chronic models of arthritis. Tocris Bioscience 3920
      Potent and selective p38? inhibitor Tocris Bioscience 3920
      Potent and selective p38alpha inhibitor Tocris Bioscience 3920

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.3±3.0 kJ/mol
Flash Point: 367.6±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 139.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 34.40
ACD/KOC (pH 7.4): 276.93
Polar Surface Area: 84 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 374.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-015  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.1519
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.038E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -22.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9200
   Biowin2 (Non-Linear Model)     :   0.7298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8824  (months      )
   Biowin4 (Primary Survey Model) :   3.3481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4597
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5634
 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):  1.53E-010 Pa (1.15E-012 mm Hg)
  Log Koa (Koawin est  ): 26.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+004 
       Octanol/air (Koa) model:  2.12E+014 
   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 = 187.2865 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  1.915E+008
      Log Koc:  8.282 

 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 = 2.833 (BCF = 680.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+021  hours   (4.765E+019 days)
    Half-Life from Model Lake : 1.247E+022  hours   (5.198E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       7.92e-012       0.608        1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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