ChemSpider 2D Image | Lasmiditan | C19H18F3N3O2

Lasmiditan

  • Molecular FormulaC19H18F3N3O2
  • Average mass377.360 Da
  • Monoisotopic mass377.135101 Da
  • ChemSpider ID9785281

More details:






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

Lasmiditan [INN] [Wiki]
2,4,6-Trifluor-N-{6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl}benzamid [German] [ACD/IUPAC Name]
2,4,6-Trifluoro-N-{6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl}benzamide [ACD/IUPAC Name]
2,4,6-Trifluoro-N-{6-[(1-méthyl-4-pipéridinyl)carbonyl]-2-pyridinyl}benzamide [French] [ACD/IUPAC Name]
2,4,6-trifluoro-N-{6-[(1-methylpiperidin-4-yl)carbonyl]pyridin-2-yl}benzamide
439239-90-4 [RN]
760I9WM792
9176
Benzamide, 2,4,6-trifluoro-N-[6-[(1-methyl-4-piperidinyl)carbonyl]-2-pyridinyl]- [ACD/Index Name] [USAN]
COL-144
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 090054
    • Bio Activity:

      5-HT Receptor MedChem Express HY-14861
      GPCR/G protein MedChem Express HY-14861
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14861
      Lasmiditan (COL-144; LY573144) is a high-affinity, highly selective 5-HT1F receptor agonist(Ki=2.1 nM), compared with Ki of 1043 nM and 1357 nM at the 5-HT(1B) and 5-HT(1D) receptors, respectively. MedChem Express
      Lasmiditan (COL-144; LY573144) is a high-affinity, highly selective 5-HT1F receptor agonist(Ki=2.1 nM), compared with Ki of 1043 nM and 1357 nM at the 5-HT(1B) and 5-HT(1D) receptors, respectively.; IC50 value: 2.1 nM (Ki, 5-HT1F); >1000 nM (Ki, 5-HT1B/5-HT1D) [1]; Target: 5-HT1F receptor; in vitro: In vitro binding studies Lasmiditan showed a K(i) value of 2.21 nM at the 5-HT(1F) receptor, compared with K(i) values of 1043 nM and 1357 nM at the 5-HT(1B) and 5-HT(1D) receptors, respectively, a selectivity ratio greater than 470-fold. MedChem Express HY-14861

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

Density: 1.4±0.1 g/cm3
Boiling Point: 433.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.9±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 73.17
Polar Surface Area: 62 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 279.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.99E-008 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):  15.62
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -16.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0049
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5988  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0995
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5548
 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):  3.99E-006 Pa (2.99E-008 mm Hg)
  Log Koa (Koawin est  ): 18.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  1.79E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2815 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7189
      Log Koc:  3.857 

 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 = 0.653 (BCF = 4.493)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.799E+014  hours   (2E+013 days)
    Half-Life from Model Lake : 5.235E+015  hours   (2.181E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       2.28e-010       2.46         1000       
   Water     7.98            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.155           3.89e+004    0          
     Persistence Time: 6.01e+003 hr




                    

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