ChemSpider 2D Image | ANA-12 | C22H21N3O3S

ANA-12

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID2078460

More details:

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

219766-25-3 [RN]
ANA-12
Benzo[b]thiophene-2-carboxamide, N-[2-[[(hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]- [ACD/Index Name]
MFCD00117444
N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide
N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]-benzo[b]thiophene-2-carboxamide
N-{2-[(2-Oxo-3-azepanyl)carbamoyl]phenyl}-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-{2-[(2-Oxo-3-azepanyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-{2-[(2-Oxo-3-azépanyl)carbamoyl]phényl}-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
N-{2-[(2-OXOAZEPAN-3-YL)CARBAMOYL]PHENYL}-1-BENZOTHIOPHENE-2-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_001394 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Trk receptor inhibitor TargetMol T2359

    • Chemical Class:

      A secondary carboxamide that is anthranilic acid in which the carboxy group has undergone condensation with the primary amino group of alpha-amino-epsilon-caprolactam, while the aryl-amino group has u ndergone condensation with the carboxy group of 1-benzothiophene-2-carboxylic acid. It is a selective, non-competitive antagonist of tropomyosin receptor kinase B (TrkB, also known as tyrosine recepto r kinase B). ChEBI CHEBI:140465

    • Bio Activity:

      ANA-12 is a potent and selective TrkB antagonist with anxiolytic and antidepressant activity in mice. MedChem Express
      ANA-12 is a potent and selective TrkB antagonist with anxiolytic and antidepressant activity in mice.; IC50 value: 12 uM(binding Kd) [1]; Target: TrkB antagonist; in vitro: ANA-12 prevented activation of the receptor by BDNF with a high potency. MedChem Express HY-12497
      Enzyme-Linked Receptors Tocris Bioscience 4781
      Protein Tyrosine Kinase/RTK MedChem Express HY-12497
      Protein Tyrosine Kinase/RTK; MedChem Express HY-12497
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 4781
      Trk Receptors Tocris Bioscience 4781
      TrkB MedChem Express HY-12497
      TrkB TargetMol T2359
      TrkB receptor antagonist Tocris Bioscience 4781
      TrkB receptor antagonist. Demonstrates a 2-site mode of action, preventing activation by BDNF non-competitively (IC50 values are 45.6 nM and 41.1 ?M for the high and low affinity sites respectively). Displays no effect on TrkA and TrkC in an assay of neurite outgrowth. Demonstrates antidepressant properties. Tocris Bioscience 4781
      TrkB receptor antagonist. Demonstrates a 2-site mode of action, preventing activation by BDNF non-competitively (IC50 values are 45.6 nM and 41.1 ?M for the high and low affinity sites respectively). Displays no effect on TrkA and TrkC in an assay of neurite outgrowth. Demonstrates antidepressant properties. Tocris Bioscience 4781
      TrkB receptor antagonist. Demonstrates a 2-site mode of action, preventing activation by BDNF non-competitively (IC50 values are 45.6 nM and 41.1 muM for the high and low affinity sites respectively). Displays no effect on TrkA and TrkC in an assay of neurite outgrowth. Demonstrates antidepressant properties. Tocris Bioscience 4781
      Tyrosine Kinase/Adaptors TargetMol T2359

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

Density: 1.4±0.1 g/cm3
Boiling Point: 639.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.4±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.42
ACD/KOC (pH 5.5): 1149.50
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.42
ACD/KOC (pH 7.4): 1149.47
Polar Surface Area: 116 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 299.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-018  (Modified Grain method)
    Subcooled liquid VP: 1.16E-014 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):  4.306
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.095 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.728E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -16.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1840
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1360  (months      )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1670
 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):  1.55E-012 Pa (1.16E-014 mm Hg)
  Log Koa (Koawin est  ): 19.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+006 
       Octanol/air (Koa) model:  1.84E+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 =  69.0207 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 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    :  7790
      Log Koc:  3.892 

 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 = 1.830 (BCF = 67.55)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+015  hours   (7.743E+013 days)
    Half-Life from Model Lake : 2.027E+016  hours   (8.447E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000638        3.72         1000       
   Water     9.7             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.492           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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