ChemSpider 2D Image | Taltirelin | C17H23N7O5

Taltirelin

  • Molecular FormulaC17H23N7O5
  • Average mass405.408 Da
  • Monoisotopic mass405.176056 Da
  • ChemSpider ID102734
  • defined stereocentres - 3 of 3 defined stereocentres


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(-)-N-[[(S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]carbonyl]-L-histidyl-L-prolinamide
103300-74-9 [RN]
7503
DOZ62MV6A5
L-Prolinamide, N-[[(4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]carbonyl]histidyl- [ACD/Index Name]
L-Prolinamide, N-[[(4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl]carbonyl]-L-histidyl- [ACD/Index Name]
N-{[(4S)-1-Methyl-2,6-dioxohexahydro-4-pyrimidinyl]carbonyl}histidyl-L-prolinamid [German] [ACD/IUPAC Name]
N-{[(4S)-1-Methyl-2,6-dioxohexahydro-4-pyrimidinyl]carbonyl}histidyl-L-prolinamide [ACD/IUPAC Name]
N-{[(4S)-1-Méthyl-2,6-dioxohexahydro-4-pyrimidinyl]carbonyl}histidyl-L-prolinamide [French] [ACD/IUPAC Name]
N-{[(4S)-1-Methyl-2,6-dioxohexahydro-4-pyrimidinyl]carbonyl}-L-histidyl-L-prolinamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TA 0910 [DBID]
TA-0910 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 076043
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2672
      Others MedChem Express HY-B0596
      Peptide Receptors Tocris Bioscience 2672
      Synthetic thyrotropin-releasing hormone (TRH) analog. Displays ~ 30 - 100-fold more potent CNS activity and ~ 50-fold weaker endocrine activity than TRH. Antinociceptive and neuroprotective. Tocris Bioscience 2672
      Synthetic thyrotropin-releasing hormone analog Tocris Bioscience 2672
      Taltirelin(TA0910), a novel orally active TRH analogue, binds to rat brain TRH receptors in vivo. MedChem Express
      Taltirelin(TA0910), a novel orally active TRH analogue, binds to rat brain TRH receptors in vivo.; Target: Others; Taltirelin(TA0910), a novel orally active TRH analogue, binds to rat brain TRH receptors in vivo. MedChem Express HY-B0596
      Taltirelin(TA0910), a novel orally active TRH analogue, binds to rat brain TRH receptors in vivo.;Target: ;Taltirelin(TA0910), a novel orally active TRH analogue, binds to rat brain TRH receptors in vivo. Effects of taltirelin hydrate (CAS 103300-74-9, TA-0910), a novel thyrotropin-releasing hormone (TRH) analog, on the cerebral monoamine systems, especially the release and turnover of dopamine (DA) in rat brain were compared with those of TRH by intraperitoneal administration. Taltirelin hydrate (1-10 mg/kg) increased the extracellular levels of DA and its metabolites, 3,4-dihydroxyphenylacetic acid (DOPAC) and homovanillic acid (HVA) in the nucleus accumbens and corpus striatum for 3 h in a microdialysis study. taltirelin hydrate possesses not only an enhancing effect on DA release, but also a stimulating effect on the monoamine system [1]. Taltirelin selectively bound to TRH receptors and increased the spontaneous motor activity by a single administration, suggesting that t MedChem Express HY-B0596
      Thyrotropin-Releasing Hormone Receptors Tocris Bioscience 2672

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -4.09
ACD/LogD (pH 5.5): -3.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 171 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 73.8±3.0 dyne/cm
Molar Volume: 280.1±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  853.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-021  (Modified Grain method)
    Subcooled liquid VP: 1.07E-017 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):  4490
       log Kow used: -1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.77  (KowWin est)
  Log Kaw used:  -27.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2397
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0658  (months      )
   Biowin4 (Primary Survey Model) :   3.8106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0998
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8268
 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):  1.43E-015 Pa (1.07E-017 mm Hg)
  Log Koa (Koawin est  ): 26.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+009 
       Octanol/air (Koa) model:  2.6E+013 
   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 = 162.9721 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 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    :  6554
      Log Koc:  3.817 

 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: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+026  hours   (1.253E+025 days)
    Half-Life from Model Lake : 3.281E+027  hours   (1.367E+026 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       1.21e-011       1.58         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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