ChemSpider 2D Image | Brexpiprazole | C25H27N3O2S

Brexpiprazole

  • Molecular FormulaC25H27N3O2S
  • Average mass433.566 Da
  • Monoisotopic mass433.182404 Da
  • ChemSpider ID10152155

More details:

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

Brexpiprazole [INN] [USAN] [Wiki]
2(1H)-Quinolinone, 7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl)butoxy]- [ACD/Index Name]
2J3YBM1K8C
7-(4-(4-(benzo[b]thiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one
7-{4-[4-(1-Benzothiophen-4-yl)-1-piperazinyl]butoxy}-2(1H)-chinolinon [German] [ACD/IUPAC Name]
7-{4-[4-(1-Benzothiophén-4-yl)-1-pipérazinyl]butoxy}-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-{4-[4-(1-Benzothiophen-4-yl)-1-piperazinyl]butoxy}-2(1H)-quinolinone [ACD/IUPAC Name]
7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}quinolin-2(1H)-one
913611-97-9 [RN]
Brexpiprazol [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9552 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Dopamine Receptor agonist TargetMol T2306

    • Bio Activity:

      Brexpiprazole is a novel D2 dopamine partial agonist. MedChem Express
      Brexpiprazole is a novel D2 dopamine partial agonist.; IC50 Value: N/A; Target: Dopamine Receptor; in vitro: Brexpiprazole (OPC-34712) is a close structural analog of aripiprazole and shares some of its pharmacological properties. MedChem Express HY-15780
      Brexpiprazole is a novel D2 dopamine partial agonist.;IC50 Value: N/A;Target: Dopamine Receptor;In vitro: Brexpiprazole (OPC-34712) is a close structural analog of aripiprazole and shares some of its pharmacological properties. Similarly to aripiprazole, brexpiprazole exhibits partial agonism of D2R and an enhanced affinity for specific serotonin receptors (e.g., 5-HT1A, 5-HT2A and 5-HT7). Currently [1].;In vivo: Brexpiprazole is in Phase III clinical trials for patients with schizophrenia and as adjunctive therapy for patients with major depressive disorder [1] MedChem Express HY-15780
      D2 Dopamine Receptor TargetMol T2306
      Dopamine Receptor MedChem Express HY-15780
      GPCR/G protein MedChem Express HY-15780
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-15780
      Neuroscience TargetMol T2306

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

Density: 1.2±0.1 g/cm3
Boiling Point: 675.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 362.1±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 73 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 348.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-014  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  1.535
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.065E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -14.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0066
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6686  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2707
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3596
 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):  1.57E-009 Pa (1.18E-011 mm Hg)
  Log Koa (Koawin est  ): 18.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+003 
       Octanol/air (Koa) model:  7.11E+005 
   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 = 549.3506 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.019 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   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    :  5.002E+005
      Log Koc:  5.699 

 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 = 2.087 (BCF = 122.1)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.463E+013  hours   (1.443E+012 days)
    Half-Life from Model Lake : 3.778E+014  hours   (1.574E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       8.96e-006       0.432        1000       
   Water     4.57            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.73e+003 hr

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