ChemSpider 2D Image | SCH-58261 | C18H15N7O

SCH-58261

  • Molecular FormulaC18H15N7O
  • Average mass345.358 Da
  • Monoisotopic mass345.133820 Da
  • ChemSpider ID153647

More details:

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

160098-96-4 [RN]
2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
2-(2-Furyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amin [German] [ACD/IUPAC Name]
2-(2-Furyl)-7-(2-phenylethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine [ACD/IUPAC Name]
2-(2-Furyl)-7-(2-phényléthyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine [French] [ACD/IUPAC Name]
5-Amino-7-(2-phenylethyl)-2-(2-furyl)-pyrazolo(4,3-e)-1,2,4-triazolo(1,5-c)pyrimidine
7-(2-phenylethyl)-5-amino-2-(2-furyl)-pyrazolo-[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
7H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, 2-(2-furanyl)-7-(2-phenylethyl)- [ACD/Index Name]
MFCD00933778 [MDL number]
SCH-58261 [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4309023MAH [DBID]
SCH 58261 [DBID]
UNII:4309023MAH [DBID]
UNII-4309023MAH [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO Tocris Bioscience 2270
      Soluble to 100 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 2270
      Soluble to 100 mM in DMSO and to 10 mM in ethanol with gentle warming Tocris Bioscience 2270
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2270
      Adenosine A2A Receptors Tocris Bioscience 2270
      Adenosine Receptor MedChem Express HY-19533
      Adenosine Receptors Tocris Bioscience 2270
      GPCR/G protein; MedChem Express HY-19533
      Potent and selective A2A adenosine receptor competitive antagonist (Ki = 1.3 nM). Displays 323-, 53- and 100-fold selectivity over A1, A2B and A3 receptors, respectively. Tocris Bioscience 2270
      Potent, highly selective A2A antagonist Tocris Bioscience 2270
      SCH 58261 is the adenosine A2A receptor competitive antagonist. Displays 323-, 53- and 100-fold selectivity over A1, A2B and A3 receptors, respectively.;Target: adenosine A2A receptor;IC50: 15 nM [3];In vitro: NK cells were cultured in NK cell media and preincubated with or without 1 uM SCH58261 30 min before simulation with indicated concentrations of IL-18 (R & D Systems) and IL-12p70 (Australian Biosearch) in the presence or absence of NECA (1 uM) or CGS-21680 (100 nM).[1];In vivo: it was demonstrated that the selective antagonist of the A2Areceptor, SCH58261, administered i.p. starting from the early minutes after ischemia induction, reduces ischemic brain damage and neurological deficit 24 h thereafter. vehicle-rats received saline with Tween 80 (1 %) administered (i.p.) .SCH58261 (0.01 mg/kg, i.p.), administered twice/day for 7 days [2] MedChem Express HY-19533

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.808
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.00
ACD/KOC (pH 5.5): 253.05
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.03
ACD/KOC (pH 7.4): 253.52
Polar Surface Area: 100 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 223.4±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1.476
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -11.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5321
   Biowin2 (Non-Linear Model)     :   0.1937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2482  (months      )
   Biowin4 (Primary Survey Model) :   3.1774  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4053
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1782
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  103 
   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 = 156.9632 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.13E+005
      Log Koc:  5.496 

 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 = 1.591 (BCF = 38.99)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+010  hours   (8.11E+008 days)
    Half-Life from Model Lake : 2.123E+011  hours   (8.848E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.000314        1.64         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.259           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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