ChemSpider 2D Image | OTENZEPAD | C24H31N5O2

OTENZEPAD

  • Molecular FormulaC24H31N5O2
  • Average mass421.535 Da
  • Monoisotopic mass421.247772 Da
  • ChemSpider ID97004

More details:

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

102394-31-0 [RN]
11-({2-[(Diethylamino)methyl]-1-piperidinyl}acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
11-({2-[(Diethylamino)methyl]-1-piperidinyl}acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
11-({2-[(Diethylamino)methyl]piperidin-1-yl}acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
11-(2-{2-[(Diéthylamino)méthyl]-1-pipéridinyl}acétyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
11-[[2-[(Diethylamino)methyl]-1-piperidinyl]acetyl]-5,1 1-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
11-[2-[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
121029-35-4 [RN]
122467-13-4 [RN]
2-(2-{2-[(diethylamino)methyl]piperidin-1-yl}acetyl)-2,4,9-triazatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6488 [DBID]
Afdx 116 [DBID]
AIDS143540 [DBID]
AIDS-143540 [DBID]
BRN 4212983 [DBID]
MFCD01632454 [DBID]
NCI60_022223 [DBID]
NSC664529 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Boehringer Ingelheim GmbH Tocris Bioscience 1105

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1105
      Acetylcholine (Muscarinic) Receptors Tocris Bioscience 1105
      Acetylcholine Muscarinic Receptors Tocris Bioscience 1105
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1501]
      M2 Receptors Tocris Bioscience 1105
      Receptors & Transporters/G protein coupled receptors/ACh muscarinic Hello Bio [HB1501]
      Selective and competitive M<sub>2</sub> muscarinic receptor antagonist. Selective for M<sub>2</sub> over M<sub>3</sub> (K<sub>i</sub> values are 64 and 786 nM respectively). Shows selectivity for cardiac muscarinic receptors. Shows hypertensive actions and increases heart rate in cold-stressed rats. Hello Bio [HB1501]
      Selective M2 antagonist Tocris Bioscience 1105
      Selective M2 muscarinic receptor antagonist. Ki values are 64, 417, 786, 211 and 5130 nM for human recombinant M2, M1, M3, M4 and M5 muscarinic receptors, respectively. Tocris Bioscience 1105
      Selective, competitive M<sub>2</sub> receptor antagonist Hello Bio [HB1501]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 359.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-014  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.05874
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3246.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.042E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -16.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4021
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4354  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0557  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1445
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9721
 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):  2.75E-009 Pa (2.06E-011 mm Hg)
  Log Koa (Koawin est  ): 20.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  8.77E+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 = 221.6759 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   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    :  1.344E+005
      Log Koc:  5.128 

 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 = 2.431 (BCF = 270)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.495E+015  hours   (6.23E+013 days)
    Half-Life from Model Lake : 1.631E+016  hours   (6.796E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.09e-007       1.16         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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