ChemSpider 2D Image | LY-367,265 | C24H25FN4O2S

LY-367,265

  • Molecular FormulaC24H25FN4O2S
  • Average mass452.544 Da
  • Monoisotopic mass452.168213 Da
  • ChemSpider ID3797242

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

1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl]ethyl]-5,6-dihydro-1H,4H-[1,2,5]thiadiazolo[4.3.2-ij]quinoline-2,2-dioxide
1-{2-[4-(6-Fluor-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl]ethyl}-5,6-dihydro-1H,4H-[1,2,5]thiadiazolo[4,3,2-ij]chinolin-2,2-dioxid [German] [ACD/IUPAC Name]
1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl]ethyl}-5,6-dihydro-1H,4H-[1,2,5]thiadiazolo[4,3,2-ij]quinoline 2,2-dioxide [ACD/IUPAC Name]
1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}-5,6-dihydro-1H,4H-[1,2,5]thiadiazolo[4,3,2-ij]quinoline 2,2-dioxide
1H,4H-[1,2,5]Thiadiazolo[4,3,2-ij]quinoline, 1-[2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl]ethyl]-5,6-dihydro-, 2,2-dioxide [ACD/Index Name]
2,2-Dioxyde de 1-{2-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-1(2H)-pyridinyl]éthyl}-5,6-dihydro-1H,4H-[1,2,5]thiadiazolo[4,3,2-ij]quinoléine [French] [ACD/IUPAC Name]
210751-39-6 [RN]
LY-367,265 [Wiki]
MFCD03452944
1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-4,5-dihydro-1H,3H-2-thia-1,2a-diaza-acenaphthylene 2,2-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0100648 [DBID]
L2411_SIGMA [DBID]
Lopac-L-2411 [DBID]
NCGC00015600-01 [DBID]
  • Miscellaneous
    • Chemical Class:

      A fluoroindole that is 1H-indole in which the hydrogens at positions 3 and 6 are replaced by 1-[2-(2,2-dioxo-5,6-dihydro-4H-2lambda(6)-[1,2,5]thiadiazolo[4,3,2-ij]quinolin-1(2H)-yl)ethyl]-1,2,3,6-tetr ahydropyridin-4-yl and fluoro groups, respectively. It is an inhibitor of the 5-hydroxytryptamine transporter (Ki = 2.3 nM) and an antagonist of 5-hydroxytryptamine(2A) receptor (Ki = 0.81 nM). ChEBI CHEBI:183634
      Serotonin EU-OpenScreen [L 2411]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 685.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.2±34.3 °C
Index of Refraction: 1.743
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 10.05
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 54.40
ACD/KOC (pH 7.4): 458.41
Polar Surface Area: 68 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 76.6±5.0 dyne/cm
Molar Volume: 305.0±5.0 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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 4.46E-011 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):  0.1451
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.514E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -11.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4285
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4625  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4962
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6502
 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):  5.95E-009 Pa (4.46E-011 mm Hg)
  Log Koa (Koawin est  ): 17.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  504 
       Octanol/air (Koa) model:  7.08E+004 
   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 = 318.3164 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.193 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  3.781E+006
      Log Koc:  6.578 

 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 = 3.811 (BCF = 6477)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+010  hours   (8.452E+008 days)
    Half-Life from Model Lake : 2.213E+011  hours   (9.221E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.000832        0.224        1000       
   Water     1.69            4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  43.9            3.89e+004    0          
     Persistence Time: 9.46e+003 hr




                    

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