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ChemSpider 2D Image | SCH 546738 | C23H31Cl2N7O

SCH 546738

  • Molecular FormulaC23H31Cl2N7O
  • Average mass492.444 Da
  • Monoisotopic mass491.196716 Da
  • ChemSpider ID10168241

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Pyrazinecarboxamide, 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]- [ACD/Index Name]
3-Amino-6-chlor-5-{(3S)-4-[1-(4-chlorbenzyl)-4-piperidinyl]-3-ethyl-1-piperazinyl}-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-6-chloro-5-[(3S)-4-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
3-Amino-6-chloro-5-{(3S)-4-[1-(4-chlorobenzyl)-4-piperidinyl]-3-ethyl-1-piperazinyl}-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-6-chloro-5-{(3S)-4-[1-(4-chlorobenzyl)-4-pipéridinyl]-3-éthyl-1-pipérazinyl}-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
906805-42-3 [RN]
SCH 546738
(S)-3-amino-6-chloro-5-(4-(1-(4-chlorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)pyrazine-2-carboxamide
[906805-42-3] [RN]
3-amino-6-chloro-5-[(3s)-4-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]-2-pyrazinecarboxamide
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CXCR MedChem Express HY-10017
      GPCR/G protein MedChem Express HY-10017
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-10017
      SCH 546738 is a novel, potent and non-competitive small molecule CXCR3 antagonist with Ki of 0.4 nM . MedChem Express
      SCH 546738 is a novel, potent and non-competitive small molecule CXCR3 antagonist with Ki of 0.4 nM .; IC50 Value: ~1 or 2 nM [1]; in vitro: SCH 546738 at 10 nM inhibited T cell chemotaxis induced by all three CXCR3 ligands about 90%. MedChem Express HY-10017

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 628.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.7±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 132.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 7.65
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 138.02
ACD/KOC (pH 7.4): 682.30
Polar Surface Area: 105 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 371.1±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-015  (Modified Grain method)
    Subcooled liquid VP: 1.6E-012 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):  0.0391
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7072.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.132E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -21.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4911
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7441  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0396  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8362
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.2425
 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):  2.13E-010 Pa (1.6E-012 mm Hg)
  Log Koa (Koawin est  ): 26.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+004 
       Octanol/air (Koa) model:  1.37E+014 
   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 = 454.8400 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.931 Min
   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    :  1.305E+005
      Log Koc:  5.116 

 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 = 3.187 (BCF = 1539)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.635E+020  hours   (1.098E+019 days)
    Half-Life from Model Lake : 2.875E+021  hours   (1.198E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       8.2e-012        0.564        1000       
   Water     2.82            4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  15.3            3.89e+004    0          
     Persistence Time: 9.6e+003 hr

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