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Search term: Cc1cn(C[C@H](N)C(O)=O)c(=O)n(Cc2ccsc2C(O)=O)c1=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | UBP310 | C14H15N3O6S

UBP310

  • Molecular FormulaC14H15N3O6S
  • Average mass353.350 Da
  • Monoisotopic mass353.068146 Da
  • ChemSpider ID4925719

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1(2H)-Pyrimidinepropanoic acid, α-amino-3-[(2-carboxy-3-thienyl)methyl]-3,4-dihydro-5-methyl-2,4-dioxo-, (αS)- [ACD/Index Name]
3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}methyl)thiophene-2-carboxylic acid
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-({3-[(2S)-2-Amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}methyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxopyrimidin-1-yl}methyl)thiophene-2-carboxylic acid
902464-46-4 [RN]
Acide 3-({3-[(2S)-2-amino-2-carboxyéthyl]-5-méthyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl}méthyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
UBP 310
UBP310
(?S)?-?-?amino-?3-?[(2-?carboxy-?3-?thienyl)?methyl]?-?3,?4-?dihydro-?5-?methyl-?2,?4-?dioxo-1(2H)?-?Pyrimidinepropanoic acid?
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0628
      GLUK5 antagonist Tocris Bioscience 3621
      GLUK5 kainate receptor antagonist (IC50 = 130 nM); also blocks recombinant homomeric GLUK7 receptors. Displays 12,700-fold selectivity for GLUK5 over GLUK6. Exhibits no activity at mGlu group I or NMD A receptors at concentrations of up to 10 ?M. Apparent KD value is 18 ± 4 nM for depression of kainate responses on the dorsal root. Tocris Bioscience 3621
      GLUK5 kainate receptor antagonist (IC50 = 130 nM); also blocks recombinant homomeric GLUK7 receptors. Displays 12,700-fold selectivity for GLUK5 over GLUK6. Exhibits no activity at mGlu group I or NMDA receptors at concentrations of up to 10 ?M. Apparent KD value is 18 ? 4 nM for depression of kainate responses on the dorsal root. Tocris Bioscience 3621
      GLUK5 kainate receptor antagonist (IC50 = 130 nM); also blocks recombinant homomeric GLUK7 receptors. Displays 12,700-fold selectivity for GLUK5 over GLUK6. Exhibits no activity at mGlu group I or NMDA receptors at concentrations of up to 10 muM. Apparent KD value is 18 +/- 4 nM for depression of kainate responses on the dorsal root. Tocris Bioscience 3621
      Glutamate (Ionotropic) Receptors Tocris Bioscience 3621
      Ion Channels Tocris Bioscience 3621
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/Kainate Hello Bio HB0628
      Ligand-gated Ion Channels Tocris Bioscience 3621
      Potent and selective GluK1 (formerly GluR5) and GluK3 (formerly GluR7) subunit selective kainate receptor antagonist (K<sub>b</sub> = 10 nM and IC<sub>50</sub> = 23 nM respectively). IC<sub>50</sub> values are > 100 &micro;M for GluA2, GluK6, GluK2/3 and GluK6/GluK2 respectively. Active at AMPA receptors and inactive against NMDA and Group I mGlu receptors at concentrations of up to 10 &micro;M. Hello Bio HB0628
      Potent, selective GluK1 / GluK3 subunit selective kainate receptor antagonist Hello Bio HB0628

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

Density: 1.6±0.1 g/cm3
Boiling Point: 615.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 325.8±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 80.6±3.0 dyne/cm
Molar Volume: 225.9±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) =  -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-016  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  231.9
       log Kow used: -2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.31  (KowWin est)
  Log Kaw used:  -21.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9827
   Biowin2 (Non-Linear Model)     :   0.8972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8952  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7745  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9746
 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):  2.69E-010 Pa (2.02E-012 mm Hg)
  Log Koa (Koawin est  ): 19.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  2.51E+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 =  76.3766 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  342.2
      Log Koc:  2.534 

 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: -2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.407E+019  hours   (3.919E+018 days)
    Half-Life from Model Lake : 1.026E+021  hours   (4.276E+019 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       3.36e-010       2.95         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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