ChemSpider 2D Image | Teneligliptin | C22H30N6OS

Teneligliptin

  • Molecular FormulaC22H30N6OS
  • Average mass426.578 Da
  • Monoisotopic mass426.220184 Da
  • ChemSpider ID10123963
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

{(2S,4S)-4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazinyl]-2-pyrrolidinyl}(1,3-thiazolidin-3-yl)methanon [German] [ACD/IUPAC Name]
{(2S,4S)-4-[4-(3-Methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazinyl]-2-pyrrolidinyl}(1,3-thiazolidin-3-yl)methanone [ACD/IUPAC Name]
{(2S,4S)-4-[4-(3-Méthyl-1-phényl-1H-pyrazol-5-yl)-1-pipérazinyl]-2-pyrrolidinyl}(1,3-thiazolidin-3-yl)méthanone [French] [ACD/IUPAC Name]
28ZHI4CF9C
760937-92-6 [RN]
8994
Methanone, [(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1-piperazinyl]-2-pyrrolidinyl]-3-thiazolidinyl- [ACD/Index Name]
Teneligliptin [INN] [Wiki]
teneligliptina [Spanish] [INN]
ténéligliptine [French] [INN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      DPP4 MedChem Express HY-14806
      Metabolism/Protease MedChem Express HY-14806
      Metabolism/Protease; MedChem Express HY-14806
      Teneligliptin is a novel, potent, and long-lasting dipeptidyl peptidase-4 inhibitor; competitively inhibited human plasma, rat plasma, and human recombinant DPP-4 in vitro, with IC50 values of approxi mately 1 nM. MedChem Express
      Teneligliptin is a novel, potent, and long-lasting dipeptidyl peptidase-4 inhibitor; competitively inhibited human plasma, rat plasma, and human recombinant DPP-4 in vitro, with IC50 values of approximately 1 nM.; IC50 value: 1 nM [1]; Target: DPP4; in vitro: Teneligliptin is a novel chemotype prolylthiazolidine-based DPP-4 inhibitor. MedChem Express HY-14806

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

Density: 1.4±0.1 g/cm3
Boiling Point: 663.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 355.0±31.5 °C
Index of Refraction: 1.721
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 28.08
Polar Surface Area: 82 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 307.5±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  351.7
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6835e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.352E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -19.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6807
   Biowin2 (Non-Linear Model)     :   0.2113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6643  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8414  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2735
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4316
 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):  2.35E-008 Pa (1.76E-010 mm Hg)
  Log Koa (Koawin est  ): 20.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  128 
       Octanol/air (Koa) model:  1.27E+008 
   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 = 454.2644 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.953 Min
   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    :  5.774E+004
      Log Koc:  4.762 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.141E+018  hours   (1.309E+017 days)
    Half-Life from Model Lake : 3.426E+019  hours   (1.428E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.73e-011       0.565        1000       
   Water     48.3            4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.66e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form