ChemSpider 2D Image | PD98059 | C16H13NO3

PD98059

  • Molecular FormulaC16H13NO3
  • Average mass267.279 Da
  • Monoisotopic mass267.089539 Da
  • ChemSpider ID4551

More details:






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

167869-21-8 [RN]
2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one
2-(2-Amino-3-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2-Amino-3-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
2-(2-Amino-3-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(2-amino-3-methoxyphenyl)chromen-4-one
2-(2-Amino-3-methoxyphenyl)-chromen-4-one
4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- [ACD/Index Name]
MFCD00671789 [MDL number]
PD 98,059
More...

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

AIDS220091 [DBID]
AIDS-220091 [DBID]
Bio1_000475 [DBID]
Bio1_000964 [DBID]
Bio1_001453 [DBID]
Bio2_000338 [DBID]
Bio2_000818 [DBID]
CCRIS 4693 [DBID]
EU-0101028 [DBID]
KBio2_000336 [DBID]
More...
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31418]
    • Safety:

      20/21/22 Novochemy [NC-31418]
      20/21/36/37/39 Novochemy [NC-31418]
      5 Axon Medchem 1223
      GHS07; GHS09 Novochemy [NC-31418]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1223
      H304; H332 Novochemy [NC-31418]
      Harmful/Irritant SynQuest 4H56-1-M1, 60859
      no pictogram Axon Medchem 1223
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1223
      P332+P313; P305+P351+P338 Novochemy [NC-31418]
      R22 Novochemy [NC-31418]
      Warning Novochemy [NC-31418]
      Warning Axon Medchem 1223
    • Target Organs:

      MEK inhibitor TargetMol T2623
    • Chemical Class:

      A member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2' ChEBI CHEBI:77954, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77954
    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB2244]
      Cell process/Stem cells/Proliferation Hello Bio [HB2244]
      Enzymes Tocris Bioscience 1213
      Enzymes/Kinase/MAPK/MEK Hello Bio [HB2244]
      Inhibitor of mitogen-activated protein kinase kinase (MKK / MEK). Acts by binding to the inactivated form of MEK, thereby preventing its phosphorylation by cRAF or MEK kinase (IC50 = 2-7 ?M). Inhibits cell growth and proliferation in acute myelogenous leukemia (AML) cell lines; causes G1 arrest by blocking p53-dependent p21 induction. Enhances embryonic stem cell self-renewal. Also available as part of the MAPK Cascade Inhibitor Tocriset? and MAPK Inhibitor Tocriset?. Tocris Bioscience 1213
      Inhibitor of mitogen-activated protein kinase kinase (MKK / MEK). Acts by binding to the inactivated form of MEK, thereby preventing its phosphorylation by cRAF or MEK kinase (IC50 = 2-7 ?M). Inhibits cell growth and proliferation in acute myelogenous leukemia (AML) cell lines; causes G1 arrest by blocking p53-dependent p21 induction. Enhances embryonic stem cell self-renewal. Also available as pa rt of the MAPK Cascade Inhibitor Tocriset™ and MAPK Inhibitor Tocriset™. Tocris Bioscience 1213
      Inhibitor of mitogen-activated protein kinase kinase (MKK / MEK). Acts by binding to the inactivated form of MEK, thereby preventing its phosphorylation by cRAF or MEK kinase (IC50 = 2-7 muM). Inhibits cell growth and proliferation in acute myelogenous leukemia (AML) cell lines; causes G1 arrest by blocking p53-dependent p21 induction. Enhances embryonic stem cell self-renewal. Also available as part of the MAPK Cascade Inhibitor Tocriset? and MAPK Inhibitor Tocriset?. Tocris Bioscience 1213
      Kinases Tocris Bioscience 1213
      MAPK MedChem Express HY-12028
      MAPK ; MedChem Express HY-12028
      MAPK Signaling TargetMol T2623
      MEK Tocris Bioscience 1213
      MEK MedChem Express HY-12028
      MEK inhibitor Tocris Bioscience 1213
      MEK1 TargetMol T2623
      PD98059 is a non-ATP competitive MEK inhibitor with IC50 of 2 ?M, specifically inhibits MEK-1-mediated activation of MAPK; does not directly inhibit ERK1 or ERK2.; IC50 value: 2 uM; Target: MEK; in vitro: PD98059 inhibits either basal MEK1 or a partially activated MEK produced by mutation of serine at residues 218 and 222 to glutamate (MEK-2E) with IC50 of 2 ?M. MedChem Express HY-12028
      Selective MEK1/MAP2K inhibitor (IC<sub>50</sub> values are 2 and 50 &micro;M at MEK1 and MEK2 respectively). Binds to inactivated MEK to prevent its phosphorylation by MEK kinase or c-Raf. Inhibits cell growth and proliferation and induces modest apoptosis. Also enhances embryonic stem cell self-renewal. Active <em>in vivo </em>. Hello Bio [HB2244]
      Selective MEK1/MAP2K inhibitor. Enhances ESC self-renewal. Hello Bio [HB2244]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 221.9±25.0 °C
Index of Refraction: 1.652
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.53
ACD/KOC (pH 5.5): 790.80
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.53
ACD/KOC (pH 7.4): 790.84
Polar Surface Area: 62 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 205.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-008  (Modified Grain method)
    Subcooled liquid VP: 1.92E-006 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):  98.91
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.984 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -10.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6572
   Biowin2 (Non-Linear Model)     :   0.7941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3316
   Biowin6 (MITI Non-Linear Model):   0.1141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2987
 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):  0.000256 Pa (1.92E-006 mm Hg)
  Log Koa (Koawin est  ): 13.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.297 
       Mackay model           :  0.484 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.3902 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.2
      Log Koc:  2.472 

 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 = 0.517 (BCF = 3.292)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+009  hours   (5.283E+007 days)
    Half-Life from Model Lake : 1.383E+010  hours   (5.763E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       9.36e-006       1.09         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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