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Search term: MF = 'C_{18}H_{19}N_{3}O_{2}S'
ChemSpider 2D Image | VU0152100 | C18H19N3O2S

VU0152100

  • Molecular FormulaC18H19N3O2S
  • Average mass341.427 Da
  • Monoisotopic mass341.119812 Da
  • ChemSpider ID754902

More details:

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

3-Amino-N-(4-methoxybenzyl)-4,6-dimethylthieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(4-methoxybenzyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(4-méthoxybenzyl)-4,6-diméthylthiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxamide
409351-28-6 [RN]
MFCD02742972 [MDL number]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethyl- [ACD/Index Name]
VU0152100
(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-[(4-methoxyphenyl)methyl]carboxamide
[409351-28-6] [RN]
More...

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

ASN 02869380 [DBID]
ZINC00420976 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3383
      Acetylcholine (Muscarinic) Receptors Tocris Bioscience 3383
      Acetylcholine Muscarinic Receptors Tocris Bioscience 3383
      GPCR/G protein MedChem Express HY-13340
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-13340
      M4 Receptors Tocris Bioscience 3383
      mAChR MedChem Express HY-13340
      Positive allosteric modulator of M4 receptors Tocris Bioscience 3383
      Selective positive allosteric modulator of M4 muscarinic acetylcholine receptors (mAChRs) (EC50 = 380 nM). Induces 21-fold shift in ACh potency at M4 receptor. Displays no activity at other mAChR subt ypes. Tocris Bioscience 3383
      Selective positive allosteric modulator of M4 muscarinic acetylcholine receptors (mAChRs) (EC50 = 380 nM). Induces 21-fold shift in ACh potency at M4 receptor. Displays no activity at other mAChR subtypes. Tocris Bioscience 3383
      VU0152100 is a potent and selective allosteric potentiator of M4 mAChR with an EC50 of 380 ? 93 nM.; IC50 Value: 380 ? 93 nM (EC50) [1]; Target: M4 mAChR; in vitro: VU0152100 was selective for M4 relative to M1, M2, M3, and M5. MedChem Express HY-13340
      VU0152100 is a potent and selective allosteric potentiator of M4 mAChR with an EC50 of 380 ± 93 nM. MedChem Express

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.7±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 36.55
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 99.03
ACD/KOC (pH 7.4): 839.46
Polar Surface Area: 105 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 266.1±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-012  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  14.52
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -16.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.9127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0477  (months      )
   Biowin4 (Primary Survey Model) :   3.3922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0707
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1392
 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):  9.77E-008 Pa (7.33E-010 mm Hg)
  Log Koa (Koawin est  ): 19.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  1.19E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.6297 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.831E+004
      Log Koc:  4.766 

 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 = 1.718 (BCF = 52.22)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.559E+015  hours   (6.495E+013 days)
    Half-Life from Model Lake : 1.701E+016  hours   (7.086E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       6.77e-009       1.08         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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