ChemSpider 2D Image | Indiplon | C20H16N4O2S

Indiplon

  • Molecular FormulaC20H16N4O2S
  • Average mass376.432 Da
  • Monoisotopic mass376.099396 Da
  • ChemSpider ID4953363

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325715-02-4 [RN]
8200
8BT63DA42E
Acetamide, N-methyl-N-(3-(3-(2-thienylcarbonyl)pyrazolo(1,5-a)pyrimidin-7-yl)phenyl)-
Acetamide, N-methyl-N-[3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]- [ACD/Index Name]
N-Methyl-N-(3-(3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)acetamide
N-Methyl-N-{3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-Methyl-N-{3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide [ACD/IUPAC Name]
N-Méthyl-N-{3-[3-(2-thiénylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phényl}acétamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NBI 34060 [DBID]
NBI-34060 [DBID]
D02640 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1121
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1121
      no pictogram Axon Medchem 1121
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1121
      Warning Axon Medchem 1121
    • Bio Activity:

      GABA Receptor MedChem Express HY-18995
      GABAA and A-rho Receptors Tocris Bioscience 3597
      Indiplon is a potent GABAA receptor positive allosteric modulator that acts at the benzodiazepine site (Ki values are 1.2 and 1.7 nM in rat frontal cortex and cerebellum respectively). MedChem Express HY-18995
      Ion Channels Tocris Bioscience 3597
      Ligand-gated Ion Channels Tocris Bioscience 3597
      Membrane Tranporter/Ion Channel MedChem Express HY-18995
      Membrane Tranporter/Ion Channel; MedChem Express HY-18995
      Potent GABAA receptor positive allosteric modulator that acts at the benzodiazepine site (Ki values are 1.2 and 1.7 nM in rat frontal cortex and cerebellum respectively). Displays ~ 10-fold selectivit y for ?1 subunit-containing receptors (EC50 values are 2.6, 24, 60 and 77 nM for ?1?2?2, ?2?2?2, ?3?3?2 and ?5?2?2 receptors respectively). Exhibits sedative, hypnotic, anxiolytic and anticonvulsant a ctivity in vivo and is orally active. Tocris Bioscience 3597
      Potent GABAA receptor positive allosteric modulator that acts at the benzodiazepine site (Ki values are 1.2 and 1.7 nM in rat frontal cortex and cerebellum respectively). Displays ~ 10-fold selectivity for ?1 subunit-containing receptors (EC50 values are 2.6, 24, 60 and 77 nM for ?1?2?2, ?2?2?2, ?3?3?2 and ?5?2?2 receptors respectively). Exhibits sedative, hypnotic, anxiolytic and anticonvulsant activity in vivo and is orally active. Tocris Bioscience 3597
      Potent GABAA receptor positive allosteric modulator that acts at the benzodiazepine site (Ki values are 1.2 and 1.7 nM in rat frontal cortex and cerebellum respectively). Displays ~ 10-fold selectivity for alpha1 subunit-containing receptors (EC50 values are 2.6, 24, 60 and 77 nM for alpha1beta2gamma2, alpha2beta2gamma2, alpha3beta3gamma2 and alpha5beta2gamma2 receptors respectively). Exhibits sedative, hypnotic, anxiolytic and anticonvulsant activity in vivo and is orally active. Tocris Bioscience 3597
      Subtype-selective GABAA receptor positive allosteric modulator Tocris Bioscience 3597

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: 1.700
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.98
ACD/KOC (pH 5.5): 307.41
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.98
ACD/KOC (pH 7.4): 307.41
Polar Surface Area: 96 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 278.7±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-012  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  37.69
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.469E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -15.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7853
   Biowin2 (Non-Linear Model)     :   0.4754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0804
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2371
 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):  8.05E-008 Pa (6.04E-010 mm Hg)
  Log Koa (Koawin est  ): 18.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.3 
       Octanol/air (Koa) model:  4.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7776 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475
      Log Koc:  2.677 

 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 = 0.313 (BCF = 2.055)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.495E+014  hours   (1.456E+013 days)
    Half-Life from Model Lake : 3.813E+015  hours   (1.589E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       6.56e-008       4.6          1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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