ChemSpider 2D Image | Almotriptan | C17H25N3O2S

Almotriptan

  • Molecular FormulaC17H25N3O2S
  • Average mass335.464 Da
  • Monoisotopic mass335.166748 Da
  • ChemSpider ID110198

More details:



Featured data source



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

1-[[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]pyrrolidine
154323-57-6 [RN]
181183-52-8 [RN]
1H-Indole-3-ethanamine, N,N-dimethyl-5-[(1-pyrrolidinylsulfonyl)methyl]- [ACD/Index Name]
1O4XL5SN61
7463
Almotriptan [French] [INN]
Almotriptán [Spanish] [INN]
Almotriptanum [Latin] [INN]
More...

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

LAS 31416 [DBID]
CCRIS 4693 [DBID]
D02824 [DBID]
KBio2_002408 [DBID]
KBio2_004976 [DBID]
KBio2_007544 [DBID]
KBio3_001951 [DBID]
KBioGR_001647 [DBID]
KBioSS_002414 [DBID]
LAS-31416 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27324]
    • Safety:

      20/21/22 Novochemy [NC-27324]
      20/21/36/37/39 Novochemy [NC-27324]
      GHS07; GHS09 Novochemy [NC-27324]
      H332; H403 Novochemy [NC-27324]
      IRRITANT Matrix Scientific 091207
      N02CC05 Wikidata Q409729
      P301+P310; P337+P313 Novochemy [NC-27324]
      Warning Novochemy [NC-27324]
      Xn Novochemy [NC-27324]
    • Chemical Class:

      An indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. ChEBI CHEBI:520985
    • Compound Source:

      synthetic Microsource [01505204]
      synthetic; PNU-180638E, LAS-31416 Microsource [01505204]
    • Bio Activity:

      5-HT Receptor MedChem Express HY-B0383A
      Almotriptan is a 5-HT1B/1D-receptor agonist used to treat migraine. MedChem Express
      Almotriptan is a 5-HT1B/1D-receptor agonist used to treat migraine.; IC50:; Target: 5-hydroxytryptamine1B/1D (5-HT1B/1D) Receptor; Almotriptan is a selective 5-hydroxytryptamine1B/1D (5-HT1B/1D) receptor agonist, used for the treatment of Migraine attacks in adults. MedChem Express HY-B0383A
      Almotriptan is a 5-HT1B/1D-receptor agonist used to treat migraine.;IC50:;Target: 5-hydroxytryptamine1B/1D (5-HT1B/1D) ReceptorAlmotriptan is a selective 5-hydroxytryptamine1B/1D (5-HT1B/1D) receptor agonist, used for the treatment of Migraine attacks in adults. Almotriptan showed low nanomolar affinity for the 5-HT(1B) and 5-HT(1D) receptors in several species, including the human, while affinity for 5-HT receptors other than 5-HT(1B/1D) was clearly less. Almotriptan did not exhibit significant affinity for several non-5-HT receptors studied up to 100 microM. Almotriptan inhibited forskolin-stimulated cyclic AMP accumulation in HeLa cells transfected with 5-HT(1B) or 5-HT(1D) human receptors [1]. Almotriptan had a mild antiemetic effect and a slight, transient diuretic effect in dogs, although the latter effect is probably of no clinical relevance. In addition, no effect on the respiratory system of conscious guinea pigs was observed following almotriptan treatment. These results MedChem Express HY-B0383A
      GPCR/G protein MedChem Express HY-B0383A
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0383A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.6±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.69
Polar Surface Area: 65 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 264.1±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-010  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  1168
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1544.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -11.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4372
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1282  (months      )
   Biowin4 (Primary Survey Model) :   3.0072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3201
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3628
 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):  7.25E-006 Pa (5.44E-008 mm Hg)
  Log Koa (Koawin est  ): 13.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.1319 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.405 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.453E+004
      Log Koc:  4.927 

 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 = 0.941 (BCF = 8.732)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+010  hours   (5.856E+008 days)
    Half-Life from Model Lake : 1.533E+011  hours   (6.388E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       1.2e-005        0.847        1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr




                    

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