ChemSpider 2D Image | GR-127935 | C29H31N5O3

GR-127935

  • Molecular FormulaC29H31N5O3
  • Average mass497.588 Da
  • Monoisotopic mass497.242676 Da
  • ChemSpider ID96935

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)- [ACD/Index Name]
148672-13-3 [RN]
2LLH6CEB40
N-(4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide
N-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[4-Methoxy-3-(4-methyl-1-piperazinyl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-4-biphenylcarboxamide [ACD/IUPAC Name]
N-[4-Méthoxy-3-(4-méthyl-1-pipérazinyl)phényl]-2'-méthyl-4'-(5-méthyl-1,2,4-oxadiazol-3-yl)-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-[4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide
(1,1'-Biphenyl)-4-carboxamide, N-(4-methoxy-3-(4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-
01,1'-Biphenyl-4-carboxamide, N-04-methoxy-3-((4-methyl-1-piperazinyl)phenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64114 [DBID]
GR 127935 [DBID]
GR-127935 [DBID] [Wiki]
Lopac-G-5793 [DBID]
NCGC00015476-01 [DBID]
NCGC00025178-01 [DBID]
Tocris-1477 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3 -(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT<smallsub>1B/1D</smallsub> receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT<smallsub>1D</smallsub> and rat 5-HT<smallsub>1B</ smallsub> receptors). Displays <greaterthan/> 100-fold selectivity over 5HT<smallsub>1A</smallsub>, 5-HT<smallsub>2A</smallsub>, 5-HT<smallsub>2C</smallsub> receptors and other receptor types. Central ly active following oral administration. ChEBI CHEBI:64114
      A member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3 -(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1 A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. ChEBI CHEBI:64114

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 143.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 10.13
ACD/KOC (pH 5.5): 48.52
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 431.61
ACD/KOC (pH 7.4): 2067.05
Polar Surface Area: 84 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 408.0±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-017  (Modified Grain method)
    Subcooled liquid VP: 1.14E-013 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):  0.04897
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.000E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -18.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5515
   Biowin2 (Non-Linear Model)     :   0.0825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6993  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3712
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0405
 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):  1.52E-011 Pa (1.14E-013 mm Hg)
  Log Koa (Koawin est  ): 23.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+005 
       Octanol/air (Koa) model:  4.58E+010 
   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 = 311.1025 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.754 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    :  8.674E+005
      Log Koc:  5.938 

 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 = 3.069 (BCF = 1173)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+017  hours   (5.233E+015 days)
    Half-Life from Model Lake :  1.37E+018  hours   (5.708E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       2.88e-007       0.825        1000       
   Water     3.06            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.9            3.89e+004    0          
     Persistence Time: 9.24e+003 hr

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