ChemSpider 2D Image | LY 367385 | C10H11NO4

LY 367385

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID4470774

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-(+)-a-Amino-4-carboxy-2-methylbenzeneacetic acid
198419-91-9 [RN]
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoesäure [German] [ACD/IUPAC Name]
4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid [ACD/IUPAC Name]
Acide 4-[(S)-amino(carboxy)méthyl]-3-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-amino-4-carboxy-2-methyl-, (αS)- [ACD/Index Name]
D8UW47H17B
LY 367385
LY-367385
MFCD02262124
More...

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

NCGC00025067-01 [DBID]
Tocris-1237 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Eli Lilly and Company Tocris Bioscience 1237

    • Bio Activity:

      <p>LY367385 is a potent, highly selective and competitive mGlu<sub>1a</sub> receptor antagonist (IC<sub>50</sub> = 8.8 &mu;M for blockade of quis-induced phosphoinositide (PI) hydrolysis, compared with &gt;100&mu;M for mGluR<sub>5</sub> mediated responses).</p> <p><br />LY367385 impairs induction and late phases of both long term potentiation (LTP) and long term depression (LTD) when applied before high-frequency tetanization (HFT) or low-frequency stimulation (LFS).</p> <p><br />LY367385 also displays antidepressant, anticonvulsant and neuroprotective actions.</p> Hello Bio HB0398
      <p>LY367385 is a potent, highly selective and competitive mGlu<sub>1a</sub> receptor antagonist (IC<sub>50</sub> = 8.8 ?M for blockade of quis-induced phosphoinositide (PI) hydrolysis, compared with &gt;100?M for mGluR<sub>5</sub> mediated responses). Water soluble version also available: <a title="LY-367385 hydrochloride, Hello Bio" href="/ly-367385-hydrochloride.html">LY-367385 hydrochloride</a>.</p> <p><br />LY367385 impairs induction and late phases of both long term potentiation (LTP) and long term depression (LTD) when applied before high-frequency tetanization (HFT) or low-frequency stimulation (LFS).</p> <p><br />LY367385 also displays antidepressant, anticonvulsant and neuroprotective actions.</p> Hello Bio HB0398
      7-TM Receptors Tocris Bioscience 1237
      A selective mGlu1a receptor antagonist, with an IC50 value of 8.8 ?M for blockade of quisqualate-induced phosphoinositide hydrolysis vs. > 100 ?M for mGlu5a, and negligible action on group II and III receptors. Also available as part of the Group I mGlu Receptor Tocriset™. Tocris Bioscience 1237
      A selective mGlu1a receptor antagonist, with an IC50 value of 8.8 ?M for blockade of quisqualate-induced phosphoinositide hydrolysis vs. > 100 ?M for mGlu5a, and negligible action on group II and III receptors. Also available as part of the Group I mGlu Receptor Tocriset?. Tocris Bioscience 1237
      A selective mGlu1a receptor antagonist, with an IC50 value of 8.8 muM for blockade of quisqualate-induced phosphoinositide hydrolysis vs. > 100 muM for mGlu5a, and negligible action on group II and III receptors. Also available as part of the Group I mGlu Receptor Tocriset?. Tocris Bioscience 1237
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0398
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 1237
      Glutamate (Metabotropic) Receptors Tocris Bioscience 1237
      Potent, highly selective mGlu<sub>1a</sub> antagonist Hello Bio HB0398
      Receptors & Transporters/G protein coupled receptors/Metabotropic glutamate/Group I (mGlu<sub>5</sub>, mGlu<sub>1</sub>) Hello Bio HB0398
      Selective mGlu1a antagonist Tocris Bioscience 1237

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 216.3±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -2.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 150.1±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-006 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):  4701
       log Kow used: -1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.495E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -13.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1060
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1389  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7375
   Biowin6 (MITI Non-Linear Model):   0.6707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8407
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  0.133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8072 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.1
      Log Koc:  2.433 

 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: -1.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.192E+011  hours   (1.747E+010 days)
    Half-Life from Model Lake : 4.573E+012  hours   (1.906E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.16e-007       6.79         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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