ChemSpider 2D Image | NPS-2143 | C24H25ClN2O2

NPS-2143

  • Molecular FormulaC24H25ClN2O2
  • Average mass408.921 Da
  • Monoisotopic mass408.160461 Da
  • ChemSpider ID5293643

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

284035-33-2 [RN]
2-Chlor-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(2-naphthyl)-2-propanyl]amino}propoxy]benzonitril [German] [ACD/IUPAC Name]
2-Chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(2-naphthyl)-2-propanyl]amino}propoxy]benzonitrile [ACD/IUPAC Name]
2-Chloro-6-[(2R)-2-hydroxy-3-{[2-méthyl-1-(2-naphtyl)-2-propanyl]amino}propoxy]benzonitrile [French] [ACD/IUPAC Name]
2-CHLORO-6-[(2R)-2-HYDROXY-3-{[2-METHYL-1-(NAPHTHALEN-2-YL)PROPAN-2-YL]AMINO}PROPOXY]BENZONITRILE
2-Chloro-6-[(2R)-3-[[1,1-dimethyl-2-(2-naphthalenyl)ethyl]amino]-2-hydroxypropoxy]benzonitrile
2-Chloro-6-{[(2R)-2-hydroxy-3-{[2-methyl-1-(2-naphthyl)propan-2-yl]amino}propyl]oxy}benzonitrile
2-chloro-6-{[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propyl]oxy}benzonitrile
Benzonitrile, 2-chloro-6-[(2R)-3-[[1,1-dimethyl-2-(2-naphthalenyl)ethyl]amino]-2-hydroxypropoxy]- [ACD/Index Name]
(R)-2-chloro-6-(2-hydroxy-3-((2-methyl-1-(naphthalen-2-yl)propan-2-yl)amino)propoxy)benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NPS-2143 [DBID] [Wiki]
SB-262470 [DBID]
  • Miscellaneous

    • Bio Activity:

      CaSR MedChem Express HY-10007
      GPCR/G protein; MedChem Express HY-10007
      NPS-2143(SB 262470A ) is a selective potent calcium ion-sensing receptor antagonist with IC50 of 43 and 41 nM for cytoplasmic Ca2+ concentrations and parathyroid hormone secretion, respectively. MedChem Express
      NPS-2143(SB 262470A ) is a selective potent calcium ion-sensing receptor antagonist with IC50 of 43 and 41 nM for cytoplasmic Ca2+ concentrations and parathyroid hormone secretion, respectively.;IC50 value: 43 nM(for Ca2+ receptor) [1];Target: CaSR;In vitro: NPS 2143, even when tested at much higher concentrations (3 microM), did not affect the activity of a number of other G protein-coupled receptors, including those most structurally homologous to the Ca2+ receptor. NPS 2143 stimulated parathyroid hormone (PTH) secretion from bovine parathyroid cells (EC50 of 41 nM) over a range of extracellular Ca2+ concentrations and reversed the effects of the calcimimetic compound NPS R-467 on [Ca2+]i and on secretion of PTH [1]. The first reported calcilytic compound was NPS 2143, an orally active molecule which elicits rapid, 3- to 4-fold increases in circulating levels of PTH [2].;In vivo: When infused intravenously in normal rats, NPS 2143 caused a rapid and large increase in plasma leve MedChem Express HY-10007

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.8±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 16.95
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 176.55
ACD/KOC (pH 7.4): 625.04
Polar Surface Area: 65 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 330.3±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-014  (Modified Grain method)
    Subcooled liquid VP: 8.81E-012 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):  1.369
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -13.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9927
   Biowin2 (Non-Linear Model)     :   0.9593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8458  (months      )
   Biowin4 (Primary Survey Model) :   3.0551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1061
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7615
 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):  1.17E-009 Pa (8.81E-012 mm Hg)
  Log Koa (Koawin est  ): 18.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+003 
       Octanol/air (Koa) model:  5.27E+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 = 148.9316 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 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    :  7.387E+004
      Log Koc:  4.868 

 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 = 2.290 (BCF = 195.1)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.935E+012  hours   (8.061E+010 days)
    Half-Life from Model Lake :  2.11E+013  hours   (8.794E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000396        1.72         1000       
   Water     7.12            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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