ChemSpider 2D Image | PH 797804 | C22H19BrF2N2O3

PH 797804

  • Molecular FormulaC22H19BrF2N2O3
  • Average mass477.299 Da
  • Monoisotopic mass476.054718 Da
  • ChemSpider ID10796940

More details:

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

3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-N,4-dimethyl-benzamide
3-{3-Brom-4-[(2,4-difluorbenzyl)oxy]-6-methyl-2-oxo-1(2H)-pyridinyl}-N,4-dimethylbenzamid [German] [ACD/IUPAC Name]
3-{3-Bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxo-1(2H)-pyridinyl}-N,4-dimethylbenzamide [ACD/IUPAC Name]
3-{3-Bromo-4-[(2,4-difluorobenzyl)oxy]-6-méthyl-2-oxo-1(2H)-pyridinyl}-N,4-diméthylbenzamide [French] [ACD/IUPAC Name]
3-{3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1,2-dihydropyridin-1-yl}-N,4-dimethylbenzamide
3-{3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridin-1-yl}-N,4-dimethylbenzamide
3-Bromo-4-[(2,4-difluorobenzyl)oxy]-1-[5-[(methylamino)carbonyl]-2-methylphenyl]-6-methylpyridin-2(1H)-one
586379-66-0 [RN]
Benzamide, 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1(2H)-pyridinyl]-N,4-dimethyl- [ACD/Index Name]
MFCD18251426 [MDL number]
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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

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc Tocris Bioscience 5866

    • Target Organs:

      p38 MAPK inhibitor TargetMol T1974

    • Chemical Class:

      A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82715, CHEBI:82715

    • Bio Activity:

      Enzymes Tocris Bioscience 5866
      Kinases Tocris Bioscience 5866
      MAPK MedChem Express HY-10403
      MAPK ; MedChem Express HY-10403
      MAPK Family Tocris Bioscience 5866
      MAPK Signaling TargetMol T1974
      p38 MAPK MedChem Express HY-10403
      p38??/p38?? TargetMol T1974
      PH-797804 is a novel pyridinone inhibitor of p38? with IC50 of 26 nM; 4-fold more selective versus p38? and does not inhibit JNK2.; IC50 value: 26 nM [1]; Target: p38?MAPK; in vitro: PH-797804 blocks LPS-induced TNF-? production and p38 kinase activity in the human monocytic U937 cell line, with comparable IC50 of 5.9 nM and 1.1 nM. MedChem Express HY-10403
      Potent and selective p38?/? inhibitor Tocris Bioscience 5866
      Potent and selective p38?/? inhibitor (IC50 values are 26 and 102 nM, respectively). Exhibits >100-fold selectivity for p38?/? over 71 other kinases, enzymes and GPCRs, including p38?, p38?, JNK and ERK2. Inhibits LPS-induced TNF? production in U937 monocytes in vitro. Suppresses acute and chronic inflammatory responses in rat models of arthritis. Orally active. Tocris Bioscience 5866
      Potent and selective p38alpha/beta inhibitor Tocris Bioscience 5866
      Potent and selective p38alpha/beta inhibitor (IC50 values are 26 and 102 nM, respectively). Exhibits >100-fold selectivity for p38alpha/beta over 71 other kinases, enzymes and GPCRs, including p38gamma, p38delta, JNK and ERK2. Inhibits LPS-induced TNFalpha production in U937 monocytes in vitro. Suppresses acute and chronic inflammatory responses in rat models of arthritis. Orally active. Tocris Bioscience 5866
      Potent and selective p38alpha/beta inhibitor (IC50 values are 26 and 102 nM, respectively). Exhibits >100-fold selectivity for p38alpha/beta over 71 other kinases, enzymes and GPCRs, including p38gamma, p38delta, JNK and ERK2. Inhibits LPS-induced TNFalpha production in U937 monocytes in vitro. Suppresses acute and chronic inflammatory responses in rat models of arthritis. Orally active. PH 797804 is the (-)-atropisomer, which is 100-fold more potent than its (+)-atropisomer. Tocris Bioscience 5866

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.83
ACD/KOC (pH 5.5): 979.08
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.83
ACD/KOC (pH 7.4): 979.08
Polar Surface Area: 59 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 316.1±5.0 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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 4.74E-011 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):  1.099
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.283 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.743E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0182
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1675  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2795
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3822
 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):  6.32E-009 Pa (4.74E-011 mm Hg)
  Log Koa (Koawin est  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  475 
       Octanol/air (Koa) model:  58.9 
   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 =  42.3993 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.685500 E-17 cm3/molecule-sec
      Half-Life =     0.311 Days (at 7E11 mol/cm3)
      Half-Life =      7.463 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    :  7670
      Log Koc:  3.885 

 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 = 1.968 (BCF = 92.86)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.351E+009  hours   (1.813E+008 days)
    Half-Life from Model Lake : 4.746E+010  hours   (1.978E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0113          3.34         1000       
   Water     5.74            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.559           3.89e+004    0          
     Persistence Time: 6e+003 hr

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