ChemSpider 2D Image | Vidofludimus | C20H18FNO4

Vidofludimus

  • Molecular FormulaC20H18FNO4
  • Average mass355.360 Da
  • Monoisotopic mass355.121979 Da
  • ChemSpider ID7995757

More details:






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

1-Cyclopentene-1-carboxylic acid, 2-[[(3-fluoro-3'-methoxy[1,1'-biphenyl]-4-yl)amino]carbonyl]- [ACD/Index Name]
2-[(3-Fluor-3'-methoxy-4-biphenylyl)carbamoyl]-1-cyclopenten-1-carbonsäure [German] [ACD/IUPAC Name]
2-[(3-Fluoro-3'-methoxy-4-biphenylyl)carbamoyl]-1-cyclopentene-1-carboxylic acid [ACD/IUPAC Name]
2-[(3-Fluoro-3'-methoxybiphenyl-4-yl)carbamoyl]cyclopent-1-ene-1-carboxylic acid
717824-30-1 [RN]
8Y1PJ3VG81
9315
Acide 2-[(3-fluoro-3'-méthoxy-4-biphénylyl)carbamoyl]-1-cyclopentène-1-carboxylique [French] [ACD/IUPAC Name]
Vidofludimus [INN]
Vidofludimus [French] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2377
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2377
      no pictogram Axon Medchem 2377
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2377
      Warning Axon Medchem 2377
    • Target Organs:

      Dehydrogenase inhibitor TargetMol T2601
    • Bio Activity:

      DHODH TargetMol T2601
      Metabolism TargetMol T2601
      Others MedChem Express HY-14908
      Vidofludimus(4SC-101; SC12267) is a novel immunosuppressive drug that inhibits DHODH; inhibits IL-17 secretion in vitro independently of effects on lymphocyte proliferation. MedChem Express
      Vidofludimus(4SC-101; SC12267) is a novel immunosuppressive drug that inhibits DHODH; inhibits IL-17 secretion in vitro independently of effects on lymphocyte proliferation.; IC50 value:; Target: DHODH inhibitor; in vitro: 4SC-101 is a potent inhibitor of human DHODH, inhibits lymphocyte proliferation, and uniquely blocks phytohemagglutinin-stimulated IL-17 production by lymphocytes [2].; in vivo: In vivo Vido treatment alone most effectively reduced macroscopic and histological pathology and the numbers of CD3+ T cells. MedChem Express HY-14908
      Vidofludimus(4SC-101; SC12267) is a novel immunosuppressive drug that inhibits DHODH; inhibits IL-17 secretion in vitro independently of effects on lymphocyte proliferation.;IC50 value:;Target: DHODH inhibitor;In vitro: 4SC-101 is a potent inhibitor of human DHODH, inhibits lymphocyte proliferation, and uniquely blocks phytohemagglutinin-stimulated IL-17 production by lymphocytes [2].;In vivo: In vivo Vido treatment alone most effectively reduced macroscopic and histological pathology and the numbers of CD3+ T cells. In contrast, similarly reduced nuclear signal transducer and activator of transcription 3 (STAT3) binding and IL-17 levels were observed from animals treated with Vido alone and Vido + Uri. Vido improves TNBS-induced colonic inflammation by a unique dual mode of action [1]. Oral administration of 4SC-101 effectively improved both chronic DSS and acute TNBS colitis in mice. In these colitis models the overall efficacy profile of 4SC-101 was similar to that of dexametha MedChem Express HY-14908

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 297.0±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 22.45
ACD/KOC (pH 5.5): 180.37
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.85
Polar Surface Area: 76 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 262.3±3.0 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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-012  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 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):  0.6663
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4981 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1831
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2592  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2924
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4746
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 18.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  2.11E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0353 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  1274
      Log Koc:  3.105 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.515E+012  hours   (3.964E+011 days)
    Half-Life from Model Lake : 1.038E+014  hours   (4.325E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       1.47e-006       0.283        1000       
   Water     9.69            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.33            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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