ChemSpider 2D Image | LY-341,495 | C20H19NO5

LY-341,495

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID7995676
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-cyclopropanecarboxylic acid
(1S,2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropancarbonsäure [German] [ACD/IUPAC Name]
(1S,2S)-2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropanecarboxylic acid [ACD/IUPAC Name]
201943-63-7 [RN]
9H-Xanthene-9-propanoic acid, α-amino-α-[(1S,2S)-2-carboxycyclopropyl]-, (αS)- [ACD/Index Name]
Acide (1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthén-9-yl)éthyl]cyclopropanecarboxylique [French] [ACD/IUPAC Name]
LY-341,495 [Wiki]
(1S,2S)-2-((S)-1-AMINO-1-CARBOXY-2-(9H-XANTHEN-9-YL)ETHYL)CYCLOPROPANE CARBOXYLIC ACID
(1S,2S)-2-((S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl)cyclopropane-1-carboxylic acid
(1S,2S)-2-((S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl)cyclopropanecarboxylic acid
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of Eli Lilly and Company Tocris Bioscience 1209
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1209
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 1209
      Glutamate (Metabotropic) Receptors Tocris Bioscience 1209
      GPCR/G protein MedChem Express HY-70059
      GPCR/G protein; MedChem Express HY-70059
      Highly potent and selective group II metabotropic glutamate receptor antagonist (Ki/IC50 values are 2.3, 1.3, 173, 990, 6800, 8200 and 22000 nM for human mGlu2, mGlu3, mGlu8 , mGlu7a, mGlu1a, mGlu5a a nd mGlu4a receptors respectively). Readily brain penetrant and active in vivo. Disodium salt (Cat. No. 4062) also available. Also available as part of the Group II mGlu Receptor Tocriset™, Group III m Glu Receptor Tocriset™ and Mixed mGlu Receptor Tocriset™. Tocris Bioscience 1209
      Highly potent and selective group II metabotropic glutamate receptor antagonist (Ki/IC50 values are 2.3, 1.3, 173, 990, 6800, 8200 and 22000 nM for human mGlu2, mGlu3, mGlu8 , mGlu7a, mGlu1a, mGlu5a and mGlu4a receptors respectively). Readily brain penetrant and active in vivo. Disodium salt (Cat. No. 4062) also available. Also available as part of the Group II mGlu Receptor Tocriset?, Group III mGlu Receptor Tocriset? and Mixed mGlu Receptor Tocriset?. Tocris Bioscience 1209
      Highly potent, selective group II antagonist Tocris Bioscience 1209
      LY341495 is a highly potent and selective group II metabotropic glutamate receptor antagonist. MedChem Express http://www.medchemexpress.com/NVP-BKM120.html, HY-70059
      LY341495 is a highly potent and selective group II metabotropic glutamate receptor antagonist. (Ki/IC50 values are 2.3, 1.3, 173, 990, 6800, 8200 and 22000 nM for human mGlu2, mGlu3, mGlu8 , mGlu7a, mGlu1a, mGlu5a and mGlu4a receptors respectively).;IC50 Value: 2.9 nM (for mGluR-2, human); 10 nM (for mGluR-3, human); 170 nM (for mGluR-8, huma)[1];Target: mGluR;In vitro: LY341495 was micromolar potent in antagonizing quisqualate-induced phosphoinositide (PI) hydrolysis, with IC50 values of 7.8 and 8.2 microM for mGlu1a and mGlu5a receptors, respectively. Among the human group III mGlu receptors, the most potent inhibition of L-2-amino-4-phosphonobutyric acid (L-AP4) responses was seen for LY341495 at mGlu8, with an IC50 of 0.17 microM. LY341495 was less potent at mGlu7 (IC50 = 0.99 microM) and least potent at mGlu4 (IC50 = 22 microM). LY341495 competitively antagonised DHPG-stimulated PI hydrolysis in AV12-664 cells expressing either human mGlu1 or mGlu5 receptors with Ki-values o MedChem Express HY-70059
      mGluR MedChem Express HY-70059

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

Density: 1.4±0.1 g/cm3
Boiling Point: 580.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.1±27.3 °C
Index of Refraction: 1.669
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 246.7±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  1.57
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.923E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -15.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8812
   Biowin2 (Non-Linear Model)     :   0.8159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8268  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0075  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.0880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3708
 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):  5.23E-008 Pa (3.92E-010 mm Hg)
  Log Koa (Koawin est  ): 15.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.4 
       Octanol/air (Koa) model:  1.76E+003 
   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 =  37.8259 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.393 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    :  2.234E+005
      Log Koc:  5.349 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+014  hours   (4.665E+012 days)
    Half-Life from Model Lake : 1.221E+015  hours   (5.089E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.31e-006       6.79         1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr




                    

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