ChemSpider 2D Image | Losmapimod | C22H26FN3O2

Losmapimod

  • Molecular FormulaC22H26FN3O2
  • Average mass383.459 Da
  • Monoisotopic mass383.200897 Da
  • ChemSpider ID9727484

More details:






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

3-Pyridinecarboxamide, 6-[5-[(cyclopropylamino)carbonyl]-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)- [ACD/Index Name]
585543-15-3 [RN]
6-[5-(Cyclopropylcarbamoyl)-3-fluor-2-methylphenyl]-N-(2,2-dimethylpropyl)nicotinamid [German] [ACD/IUPAC Name]
6-[5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)nicotinamide [ACD/IUPAC Name]
6-[5-(Cyclopropylcarbamoyl)-3-fluoro-2-méthylphényl]-N-(2,2-diméthylpropyl)nicotinamide [French] [ACD/IUPAC Name]
9118
Losmapimod [Spanish] [INN]
Losmapimod [French] [INN]
Losmapimodum [Latin] [INN]
More...

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

F2DQF16BXE [DBID]
GW856553X [DBID]
GW 856553 [DBID]
GW-856553 [DBID]
UNII:F2DQF16BXE [DBID]
UNII-F2DQF16BXE [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      p38 MAPK inhibitor TargetMol T2277
    • Bio Activity:

      Losmapimod (GW856553X; SB856553; GSK-AHAB) is a selective, potent, and orally active p38 MAPK inhibitor with pKi of 8.1 and 7.6 for p38? and p38?, respectively.; IC50 value: 8.1/7.6 (pKi, p38?/p38?) [1]; Target: p38 MAPK; in vitro: In SHR-SPs receiving a salt-fat diet (SFD), chronic treatment with GSK-AHAB significantly and dose-dependently improved survival, endothelial-dependent and -independent vascular relaxation, and indices of renal function, and it attenuated dyslipidemia, hypertension, cardiac remodeling, plasma renin activity (PRA), aldosterone, and interleukin-1beta (IL-1beta) [1]. MedChem Express HY-10402
      MAPK MedChem Express HY-10402
      MAPK Signaling TargetMol T2277
      MAPK; MedChem Express HY-10402
      p38 MAPK MedChem Express HY-10402
      p38??/p38?? TargetMol T2277

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 105.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.01
ACD/KOC (pH 5.5): 1152.97
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.26
ACD/KOC (pH 7.4): 1146.51
Polar Surface Area: 71 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 317.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-013  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  0.6933
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1085
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0612
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2551
 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):  1.11E-008 Pa (8.33E-011 mm Hg)
  Log Koa (Koawin est  ): 17.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  270 
       Octanol/air (Koa) model:  6.79E+004 
   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 =  19.2693 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.661 Hrs
   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    :  1.829E+004
      Log Koc:  4.262 

 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 = 2.679 (BCF = 477.1)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.283E+011  hours   (2.201E+010 days)
    Half-Life from Model Lake : 5.764E+012  hours   (2.402E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       6.59e-005       13.3         1000       
   Water     3.69            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.46e+003 hr




                    

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