ChemSpider 2D Image | Mosapride | C21H25ClFN3O3

Mosapride

  • Molecular FormulaC21H25ClFN3O3
  • Average mass421.893 Da
  • Monoisotopic mass421.156860 Da
  • ChemSpider ID106780

More details:






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

(±)-4-Amino-5-chloro-2-ethoxy-N-[[4-(4-fluorobenzyl)-2-morpholinyl]methyl]benzamide
112885-41-3 [RN]
4-Amino-5-chlor-2-ethoxy-N-{[4-(4-fluorbenzyl)-2-morpholinyl]methyl}benzamid [German] [ACD/IUPAC Name]
4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]benzamide
4-Amino-5-chloro-2-ethoxy-N-{[4-(4-fluorobenzyl)-2-morpholinyl]methyl}benzamide [ACD/IUPAC Name]
4-Amino-5-chloro-2-éthoxy-N-{[4-(4-fluorobenzyl)-2-morpholinyl]méthyl}benzamide [French] [ACD/IUPAC Name]
4-amino-5-chloro-2-ethoxy-N-{[4-(4-fluorobenzyl)morpholin-2-yl]methyl}benzamide
6855
Benzamide, 4-amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]- [ACD/Index Name]
I8MFJ1C0BY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AS-4370 [DBID]
TAK-370 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 074845
      P261; P262 Biosynth Q-201413
    • Bio Activity:

      5-HT Receptor MedChem Express HY-B0189
      GPCR/G protein MedChem Express HY-B0189
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0189
      Mosapride is a gastroprokinetic agent that acts as a selective 5HT4 agonist. MedChem Express
      Mosapride is a gastroprokinetic agent that acts as a selective 5HT4 agonist.; Target: 5HT4 ; Mosapride is a gastroprokinetic agent that acts as a selective 5HT4 agonist. MedChem Express HY-B0189
      Mosapride is a gastroprokinetic agent that acts as a selective 5HT4 agonist.;Target: 5HT4 Mosapride is a gastroprokinetic agent that acts as a selective 5HT4 agonist. The major active metabolite of mosapride, known as M1, additionally acts as a 5HT3 antagonist, which accelerates gastric emptying throughout the whole of the gastrointestinal tract in humans, and is used for the treatment of gastritis, gastro-oesophageal reflux disease, functional dyspepsia and irritable bowel syndrome. It is recommended to be taken on an empty stomach (i.e. at least one hour before food or two hours after food).;In addition to its prokinetic properties, mosapride also exerts anti-inflammatory effects on the gastrointestinal tract which may contribute to some of its therapeutic effects. Mosapride also promotes neurogenesis in the gastrointestinal tract which may prove useful in certain bowel disorders. The neurogenesis is due to mosapride's effect on the 5-HT4 receptor where it acts as an agonist.It MedChem Express HY-B0189

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 22.43
ACD/KOC (pH 5.5): 198.51
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.02
ACD/KOC (pH 7.4): 1035.70
Polar Surface Area: 77 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 331.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  12.24
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  748.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.533E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -17.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8900
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4941
 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):  4.28E-008 Pa (3.21E-010 mm Hg)
  Log Koa (Koawin est  ): 20.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.1 
       Octanol/air (Koa) model:  6.31E+007 
   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 = 357.0670 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.568 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4605
      Log Koc:  3.663 

 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 = 1.339 (BCF = 21.85)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.83E+016  hours   (1.179E+015 days)
    Half-Life from Model Lake : 3.087E+017  hours   (1.286E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       5.07e-010       0.719        1000       
   Water     10.1            4.32e+003    1000       
   Soil      89.8            8.64e+003    1000       
   Sediment  0.124           3.89e+004    0          
     Persistence Time: 5.28e+003 hr




                    

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