ChemSpider 2D Image | Ponesimod | C23H25ClN2O4S

Ponesimod

  • Molecular FormulaC23H25ClN2O4S
  • Average mass460.974 Da
  • Monoisotopic mass460.122345 Da
  • ChemSpider ID9538103
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2Z,5Z)-5-{3-Chlor-4-[(2R)-2,3-dihydroxypropoxy]benzyliden}-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(2Z,5Z)-5-{3-Chloro-4-[(2R)-2,3-dihydroxypropoxy]benzylidene}-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2Z,5Z)-5-{3-Chloro-4-[(2R)-2,3-dihydroxypropoxy]benzylidène}-3-(2-méthylphényl)-2-(propylimino)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylene]-3-(2-methylphenyl)-2-(propylimino)-, (2Z,5Z)- [ACD/Index Name]
5G7AKV2MKP
854107-55-4 [RN]
9150
ACT-128800
ponesimod [Spanish] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-10569
      GPCR/G protein; MedChem Express HY-10569
      LPL Receptor MedChem Express HY-10569
      Ponesimod(ACT-128800) is an orally active, selective sphingosine-1-phosphate receptor 1 (S1P1) immunomodulator. MedChem Express
      Ponesimod(ACT-128800) is an orally active, selective sphingosine-1-phosphate receptor 1 (S1P1) immunomodulator.; IC50 value: ; Target: S1P1 agonist; in vitro: Ponesimod activated S1P(1)-mediated signal transduction with high potency (EC(50) of 5.7 nM) and selectivity [1]. MedChem Express HY-10569
      Ponesimod(ACT-128800) is an orally active, selective sphingosine-1-phosphate receptor 1 (S1P1) immunomodulator.;IC50 value: ;Target: S1P1 agonist;In vitro: Ponesimod activated S1P(1)-mediated signal transduction with high potency (EC(50) of 5.7 nM) and selectivity [1]. ;In vivo: Oral administration of ponesimod to rats led to a dose-dependent decrease of blood lymphocyte count. After discontinuation of dosing, blood lymphocyte count returned to baseline within 48 h. Ponesimod prevented edema formation, inflammatory cell accumulation, and cytokine release in the skin of mice with delayed-type hypersensitivity [1]. MedChem Express HY-10569

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

Density: 1.3±0.1 g/cm3
Boiling Point: 658.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 351.7±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 123.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 459.99
ACD/KOC (pH 5.5): 2802.84
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 459.99
ACD/KOC (pH 7.4): 2802.86
Polar Surface Area: 108 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 352.9±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-018  (Modified Grain method)
    Subcooled liquid VP: 3.04E-015 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):  0.09672
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.399E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -16.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0599
   Biowin2 (Non-Linear Model)     :   0.9002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1066  (months      )
   Biowin4 (Primary Survey Model) :   3.4902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2436
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9453
 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):  4.05E-013 Pa (3.04E-015 mm Hg)
  Log Koa (Koawin est  ): 21.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E+006 
       Octanol/air (Koa) model:  8.45E+008 
   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 =  77.4209 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1488
      Log Koc:  3.173 

 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 = 2.363 (BCF = 230.8)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.68E+015  hours   (1.117E+014 days)
    Half-Life from Model Lake : 2.924E+016  hours   (1.218E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00107         2.65         1000       
   Water     6.86            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  14.1            1.3e+004     0          
     Persistence Time: 3.28e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement