ChemSpider 2D Image | Vercirnon | C22H21ClN2O4S

Vercirnon

  • Molecular FormulaC22H21ClN2O4S
  • Average mass444.931 Da
  • Monoisotopic mass444.091064 Da
  • ChemSpider ID8518913

More details:






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

4-(2-(4-(tert-butyl)phenylsulfonamido)-5-chlorobenzoyl)pyridine 1-oxide
698394-73-9 [RN]
9577
Benzenesulfonamide, N-[4-chloro-2-[(1-oxido-4-pyridinyl)carbonyl]phenyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
MWI54OUA12
N-[4-Chlor-2-(1-oxidoisonicotinoyl)phenyl]-4-(2-methyl-2-propanyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[4-Chloro-2-(1-oxidoisonicotinoyl)phenyl]-4-(2-methyl-2-propanyl)benzenesulfonamide [ACD/IUPAC Name]
N-[4-Chloro-2-(1-oxydoisonicotinoyl)phényl]-4-(2-méthyl-2-propanyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-{4-chloro-2-[(1-oxidopyridin-4-yl)carbonyl]phenyl}-4-(1,1-dimethylethyl)benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCX-282 [DBID]
CCX282-B [DBID]
GSK1605786 [DBID]
GSK-1605786 [DBID]
GSK1605786A [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      CCR MedChem Express HY-15724
      GPCR/G protein MedChem Express HY-15724
      GPCR/G protein; MedChem Express HY-15724
      Vercirnon is a highly potent antagonist of CCR9, which has been implicated in the aetiology of inflammatory bowel diseases such as Crohn's disease. MedChem Express HY-15724
      Vercirnon is a highly potent antagonist of CCR9, which has been implicated in the aetiology of inflammatory bowel diseases such as Crohn's disease. ;IC50 value: <7 nM (Molt-4 cells, CCR9 transfected cell, primary derived human T cells, and murine and rat thymocytes);Target: CCR9;In vitro: CCX282-B inhibits CCR9 mediated chemotaxis to CCL25 (IC50 <7 nM), measured in the Molt-4 cells, CCR9 transfected cell lines, primary derived human T cells, and murine and rat thymocytes.[1] CCX282-B inhibits CCR9-mediated Ca2+mobilization and chemotaxis on Molt-4 cells with IC50 values of 5.4 and 3.4 nM, respectively.. CCX282-B inhibits chemotaxis of primary CCR9-expressing cells to CCL25 with an IC50 of 6.8 nM. CCX282-B is an equipotent inhibitor of CCL25-directed chemotaxis of both splice forms of CCR9 (CCR9A and CCR9B) with IC50 values of 2.8 and 2.6 nM, respectively. [2];In vivo: CCX282-B also inhibits mouse and rat CCR9-mediated chemotaxis. Inhibition of CCR9 with CCX282-B results in normali MedChem Express HY-15724

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

Density: 1.3±0.1 g/cm3
Boiling Point: 672.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.4±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 119.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 804.23
ACD/KOC (pH 5.5): 4149.58
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 267.54
ACD/KOC (pH 7.4): 1380.43
Polar Surface Area: 97 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 343.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.47E-011 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):  0.1619
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1757
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7725  (months      )
   Biowin4 (Primary Survey Model) :   2.8633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3314
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5808
 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):  1.96E-009 Pa (1.47E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2513 E-12 cm3/molecule-sec
      Half-Life =     0.807 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.339E+005
      Log Koc:  5.127 

 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 = 2.057 (BCF = 114)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.976E+009  hours   (2.907E+008 days)
    Half-Life from Model Lake : 7.611E+010  hours   (3.171E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0547          19.4         1000       
   Water     7.8             1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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