ChemSpider 2D Image | 8763 | C23H26N6O2

8763

  • Molecular FormulaC23H26N6O2
  • Average mass418.491 Da
  • Monoisotopic mass418.211731 Da
  • ChemSpider ID8348782
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{6-[(2E)-2-(3-Methylbenzyliden)hydrazino]-2-[2-(2-pyridinyl)ethoxy]-4-pyrimidinyl}morpholin [German] [ACD/IUPAC Name]
4-{6-[(2E)-2-(3-Methylbenzylidene)hydrazino]-2-[2-(2-pyridinyl)ethoxy]-4-pyrimidinyl}morpholine [ACD/IUPAC Name]
4-{6-[(2E)-2-(3-Méthylbenzylidène)hydrazino]-2-[2-(2-pyridinyl)éthoxy]-4-pyrimidinyl}morpholine [French] [ACD/IUPAC Name]
541550-19-0 [RN]
8763
apilimod
apilimodum
GFW2K84S4L
[(3-methylbenzylidene)amino]-[6-morpholino-2-[2-(2-pyridyl)ethoxy]pyrimidin-4-yl]amine
[541550-19-0]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1369
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1369
      no pictogram Axon Medchem 1369
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1369
      Warning Axon Medchem 1369
    • Bio Activity:

      Apilimod(STA 5326) is a potent IL-12/IL-23 inhibitor, IL-12 production in cultures of IFN-r/LPS?stimulated human PBMCs is strongly inhibited by STA-5326 with an IC50 of 10 nM.; IC50 value: 10 nM (IFN-/LPS?stimulated human PBMCs) [1]; Target: IL-12/IL-23; in vitro: STA-5326 not only inhibited IL-12, but it also potently inhibited IL-23 and total p40 products in various forms as monomer, homodimer, and heterodimerin IFN-/SAC?stimulated human PBMCs [1]. MedChem Express HY-14644
      Apilimod(STA 5326) is a potent IL-12/IL-23 inhibitor, IL-12 production in cultures of IFN-r/LPS?stimulated human PBMCs is strongly inhibited by STA-5326 with an IC50 of 10 nM.;IC50 value: 10 nM (IFN-/LPS?stimulated human PBMCs) [1];Target: IL-12/IL-23;In vitro: STA-5326 not only inhibited IL-12, but it also potently inhibited IL-23 and total p40 products in various forms as monomer, homodimer, and heterodimerin IFN-/SAC?stimulated human PBMCs [1]. STA-5326 inhibited IFN-r production induced by either IFN-/SAC or SAC in human PBMCs, with an IC50 of approximately 20 nM, while the compound had no significant effect on the production when T cells were stimulated using anti-CD3 and anti-CD28 antibodies, suggesting that the T-cell?receptor?dependent production of IFN- that occurs independently of suppression of Th1 cells via inhibition of IL-12 is not directly inhibited by the compound [1].;In vivo: Patients with CD responded within 14 days of treatment with apilimod and, after 28 d MedChem Express HY-14644
      Immunology/Inflammation MedChem Express HY-14644
      Immunology/Inflammation; MedChem Express HY-14644
      Interleukin Related MedChem Express HY-14644

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.0±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 120.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 201.64
ACD/KOC (pH 5.5): 1055.13
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 759.79
ACD/KOC (pH 7.4): 3975.83
Polar Surface Area: 85 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 335.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  50.76
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.626E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -16.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0824
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2762
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4503
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 19.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  8.73E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.1718 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.817 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.904E+004
      Log Koc:  4.839 

 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 = 1.974 (BCF = 94.15)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.9E+014  hours   (2.458E+013 days)
    Half-Life from Model Lake : 6.437E+015  hours   (2.682E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       3.81e-009       0.894        1000       
   Water     4.88            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.488           3.89e+004    0          
     Persistence Time: 7.53e+003 hr




                    

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