Losmapimod C22H26FN3O2 structure

C22H26FN3O2 structure
Molecular Formula C22H26FN3O2
Average mass 383.459 Da
Density 1.2±0.1 g/cm3
Boiling Point 529.4±50.0 °C at 760 mmHg
Flash Point 274.0±30.1 °C
Molar Refractivity 105.8±0.4 cm3
Polarizability 41.9±0.5 10-24cm3
Surface Tension 51.1±5.0 dyne/cm
Molar Volume 317.0±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      p38 MAPK inhibitor TargetMol T2277
    • Drug Status:

      trials BIONET-Key Organics GE-0056
    • 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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