ChemSpider 2D Image | ZM-241,385 | C16H15N7O2

ZM-241,385

  • Molecular FormulaC16H15N7O2
  • Average mass337.336 Da
  • Monoisotopic mass337.128723 Da
  • ChemSpider ID153646

More details:

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

139180-30-6 [RN]
4-(-2-[7-amino-2-{2-furyl}{1,2,4}triazolo{2,3-a} {1,3,5}triazin-5-yl-amino]ethyl)phenol
4-(2-{[7-Amino-2-(2-furyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol [ACD/IUPAC Name]
4-(2-{[7-Amino-2-(2-furyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol [German] [ACD/IUPAC Name]
4-(2-{[7-Amino-2-(2-furyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}éthyl)phénol [French] [ACD/IUPAC Name]
4-(2-{[7-amino-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol
4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol
4-[2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl]phenol
MFCD00908394 [MDL number]
Phenol, 4-[2-[[7-amino-2-(2-furanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZM 241385 [DBID]
ZM-241385 [DBID]
NCGC00024955-01 [DBID]
Tocris-1036 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of AstraZeneca UK Ltd. Tocris Bioscience 1036

    • Bio Activity:

      <p>ZM 241385 is a potent, selective adenosine A<sub>2A</sub> receptor inverse agonist (K<sub>i</sub> values are &lt;1, 50, 255 nM and &gt;10 &micro;M at A<sub>2A</sub>, A<sub>2B</sub>, A<sub>1</sub> and A<sub>3</sub> receptors respectively). <p><br />The crystal structure of the human A<sub>2A</sub> receptor was determined in complex with ZM 241385.</p> <p>Activation of the A<sub>2A</sub> receptor enhances the release of glutamate, dopamine and acetylcholine and also inhibits GABA release.</p> <p>The A<sub>2A</sub>R has been shown to interact with various receptors including the mGlu<sub>5</sub>, D2R, A1R and CB1 receptors.</p> <p>A<sub>2A</sub> receptor activation modulates synaptic plasticity and neuronal excitability.</p> <p><br />ZM 241385 is active <em>in vivo</em>.</p> Hello Bio HB2096
      7-TM Receptors Tocris Bioscience 1036
      Adenosine A2A Receptors Tocris Bioscience 1036
      Adenosine Receptor MedChem Express HY-19532
      Adenosine Receptors Tocris Bioscience 1036
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB2096
      GPCR/G protein; MedChem Express HY-19532
      Potent and highly selective A2A adenosine antagonist, with a pA2 of 9.02 for A2A receptors in guinea pig cardiac vasculature and selectivities of 1000, 91 and 500,000 over A1, A2B and A3 sites respect ively. Active in vivo. Tocris Bioscience 1036
      Potent and highly selective A2A adenosine antagonist, with a pA2 of 9.02 for A2A receptors in guinea pig cardiac vasculature and selectivities of 1000, 91 and 500,000 over A1, A2B and A3 sites respectively. Active in vivo. Tocris Bioscience 1036
      Potent, highly selective A2A antagonist Tocris Bioscience 1036
      Potent, selective A<sub>2A</sub> receptor antagonist Hello Bio HB2096
      Receptors & Transporters/G protein coupled receptors/Adenosine/A<sub>2</sub> Hello Bio HB2096
      ZM 241385 is a novel non-xanthine adenosine receptor antagonist with selectivity for the A2a receptor subtype. ;Target: adenosine receptor;In vitro: ZM 241385 has high affinity for A2a receptors. In rat phaeochromocytoma cell membranes, ZM 241385 displaces binding of tritiated 5'-N-ethylcarboxamidoadenosine (NECA) with a pIC50 of 9.52. [1];In vivo: ZM 241385 has low potency at A2b receptors and antagonized the relaxant effects of adenosine in the guinea-pig aorta. ZM 241385 has a low affinity at A1 receptors. In rat cerebral cortex membranes it displaces tritiated R-phenylisopropyladenosine (R-PIA) with a pIC50 of 5.69. [2] MedChem Express HY-19532

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.791
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 48.06
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 47.95
Polar Surface Area: 127 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 211.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  69.44
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.130E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -16.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2899
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1653  (months      )
   Biowin4 (Primary Survey Model) :   3.1154  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4914
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4026
 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):  2.33E-008 Pa (1.75E-010 mm Hg)
  Log Koa (Koawin est  ): 19.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  5.14E+006 
   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 = 186.3650 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.529E+006
      Log Koc:  6.979 

 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 = 1.330 (BCF = 21.39)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.209E+014  hours   (3.42E+013 days)
    Half-Life from Model Lake : 8.955E+015  hours   (3.731E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       5.24e-008       1.38         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.296           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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