PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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-difluorophenylthio)-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]
MFCD09834070 [MDL number]
More...

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

TYL52QM320 [DBID]
UNII:TYL52QM320 [DBID]
VX-745 [DBID]
UNII-TYL52QM320 [DBID]
  • References
  • 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:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1309]
      Enzymes Tocris Bioscience 3915
      Enzymes/Kinase/MAPK/p38 MAPK Hello Bio [HB1309]
      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&alpha; MAPK inhibitor. Exhibits 20-fold selectivity for p38&alpha; over p38&beta; (K<sub>i</sub> = 200 nM). Shows little or no activity at other MAP kinases. Inhibits TNF&alpha; and IL-1&beta; (IC<sub>50</sub> values are 45 and 51 nM respectively). Displays anti-inflammatory properties. Hello Bio [HB1309]
      Potent and selective p38? inhibitor Tocris Bioscience 3915
      Potent and selective p38alpha inhibitor Tocris Bioscience 3915
      Potent, selective p38&alpha; MAPK inhibitor Hello Bio [HB1309]
      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




                    

Click to predict properties on the Chemicalize site






Advertisement