ChemSpider 2D Image | Neflamapimod | C19H9Cl2F2N3OS

Neflamapimod

  • Molecular FormulaC19H9Cl2F2N3OS
  • Average mass436.262 Da
  • Monoisotopic mass434.981140 Da
  • ChemSpider ID2302086

More details:






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

10527
209410-46-8 [RN]
5-(2,6-dichlorophenyl)-2-((2,4-difluorophenyl)thio)-6h-pyrimido(1,6-b)pyridazin-6-one
5-(2,6-Dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one [ACD/IUPAC Name]
5-(2,6-Dichlorophényl)-2-[(2,4-difluorophényl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one [French] [ACD/IUPAC Name]
5-(2,6-Dichlorphenyl)-2-[(2,4-difluorphenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-on [German] [ACD/IUPAC Name]
6H-Pyrimido(1,6-b)pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-((2,4-difluorophenyl)thio)-
6H-Pyrimido[1,6-b]pyridazin-6-one, 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)thio]- [ACD/Index Name]
neflamapimod [Spanish] [INN]
Neflamapimod [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VX-745 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1811
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1811
      IRRITANT Matrix Scientific 090324
      no pictogram Axon Medchem 1811
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1811
      Warning Axon Medchem 1811
    • Chemical Class:

      A member of the class of pyrimidopyridazines that is 6<element>H</element>-pyrimido[1,6-<ital>b</ital>]pyridazin-6-one substituted at positions 2 and 5 by (2,4-difluorophenyl)sulfanyl and 2,6-dichloro phenyl groups respectively ChEBI CHEBI:90528
    • Bio Activity:

      Enzymes Tocris Bioscience 3915
      Highly potent and selective p38? inhibitor (IC50 = 10 nM). Also blocks TNF? production in LPS-stimulated HWB in vitro (IC50 = 177 nM). Displays 1000-fold selectivity over closely related kinases, incl uding ERK1, MK2 and JNK1-3. Tocris Bioscience 3915
      Highly potent and selective p38? inhibitor (IC50 = 10 nM). Also blocks TNF? production in LPS-stimulated HWB in vitro (IC50 = 177 nM). Displays 1000-fold selectivity over closely related kinases, including ERK1, MK2 and JNK1-3. Tocris Bioscience 3915
      Highly potent and selective p38alpha inhibitor (IC50 = 10 nM). Also blocks TNFalpha production in LPS-stimulated HWB in vitro (IC50 = 177 nM). Displays 1000-fold selectivity over closely related kinases, including ERK1, MK2 and JNK1-3. Tocris Bioscience 3915
      Kinases Tocris Bioscience 3915
      MAPK MedChem Express HY-10328
      MAPK ; MedChem Express HY-10328
      MAPK Family Tocris Bioscience 3915
      p38 MAPK MedChem Express HY-10328
      Potent and selective p38? inhibitor Tocris Bioscience 3915
      Potent and selective p38alpha inhibitor Tocris Bioscience 3915
      VX-745 is a potent and selective inhibitor of p38? with IC50 of 10 nM, 22-fold greater selectivity versus p38? and no inhibition to p38?.; IC50 value: 10 nM [1]; Target: p38? MAPK; in vitro: VX-745 selectively inhibits p38? and p38? MAPK with IC50 of 10 nM and 220 nM, respectively, but not p38? MAPK and a large panel of other kinases, with IC50 larger than 20 ?M. MedChem Express HY-10328

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

Density: 1.6±0.1 g/cm3
Boiling Point: 578.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.9±32.9 °C
Index of Refraction: 1.692
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4405.66
ACD/KOC (pH 5.5): 14124.60
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4405.66
ACD/KOC (pH 7.4): 14124.60
Polar Surface Area: 70 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 280.7±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 2.68E-009 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):  0.0581
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.610E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -11.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4450
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4645
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6486
 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):  3.57E-007 Pa (2.68E-009 mm Hg)
  Log Koa (Koawin est  ): 16.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4 
       Octanol/air (Koa) model:  1.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4281 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.303E+007
      Log Koc:  7.519 

 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 = 3.353 (BCF = 2256)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+010  hours   (6.858E+008 days)
    Half-Life from Model Lake : 1.796E+011  hours   (7.481E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       4.99e-005       1.55         1000       
   Water     2.43            4.32e+003    1000       
   Soil      76.9            8.64e+003    1000       
   Sediment  20.7            3.89e+004    0          
     Persistence Time: 1.02e+004 hr




                    

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