ChemSpider 2D Image | Cinacalcet | C22H22F3N

Cinacalcet

  • Molecular FormulaC22H22F3N
  • Average mass357.412 Da
  • Monoisotopic mass357.170441 Da
  • ChemSpider ID137743
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



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

1-naphthalenemethanamine, a-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, (aR)-
1-Naphthalenemethanamine, α-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-, (αR)- [ACD/Index Name]
226256-56-0 [RN]
8287
AMG073
N-((1R)-1-(1-Naphthyl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine
N-[(1R)-1-(1-Naphthyl)ethyl]-3-[3-(trifluormethyl)phenyl]-1-propanamin [German] [ACD/IUPAC Name]
N-[(1R)-1-(1-Naphthyl)ethyl]-3-[3-(trifluormethyl)phenyl]propan-1-amin
N-[(1R)-1-(1-Naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1-propanamine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AMG 073 [DBID]
AMG-073 [DBID]
D03504 [DBID]
HSDB 7318 [DBID]
nchembio.2007.55-comp29 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      H05BX01 Wikidata Q193978
    • Chemical Class:

      A secondary amino compound that is (1<stereo>R</stereo>)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl gr oup. ChEBI CHEBI:48390
    • Bio Activity:

      CaSR MedChem Express HY-70037
      Cinacalcet(AMG-073) is an orally active, second-generation calcimimetic compound; AMG 073 represents a new class of compounds for the treatment of hyperparathyroidism. MedChem Express
      Cinacalcet(AMG-073) is an orally active, second-generation calcimimetic compound; AMG 073 represents a new class of compounds for the treatment of hyperparathyroidism.; IC50 value:; Target: CaSR; Cinacalcet is the only calcimimetic approved for HPT secondary to chronic kidney disease (CDK), parathyroid carcinoma, and, in some countries, primary HPT. MedChem Express HY-70037
      Cinacalcet(AMG-073) is an orally active, second-generation calcimimetic compound; AMG 073 represents a new class of compounds for the treatment of hyperparathyroidism.;IC50 value:;Target: CaSRCinacalcet is the only calcimimetic approved for HPT secondary to chronic kidney disease (CDK), parathyroid carcinoma, and, in some countries, primary HPT. Clinical trials showed that cinacalcet reduced PTH and calcemia both in CDK and primary HPT, lowering the risk of bone fractures, surgery, and cardiovascular complications in the former patients. Long-term safety and pharmacoeconomics have to be fully tested yet. Few both in vitro and in vivo studies showed an association between Arg990Gly-CASR polymorphism and cinacalcet sensitivity, though in patients with severe CASR inactivating mutations the drug substantially retained its positive clinical effects. MedChem Express HY-70037
      GPCR/G protein MedChem Express HY-70037
      GPCR/G protein; MedChem Express HY-70037

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 440.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.5±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 15.12
ACD/KOC (pH 5.5): 34.12
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 252.76
ACD/KOC (pH 7.4): 570.34
Polar Surface Area: 12 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 309.7±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 3.08E-006 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):  0.09194
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.031E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -5.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2655
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8459  (months      )
   Biowin4 (Primary Survey Model) :   3.0324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1416
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1527
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  0.168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4336 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.864E+006
      Log Koc:  6.994 

 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 = 4.522 (BCF = 3.326e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5150  hours   (214.6 days)
    Half-Life from Model Lake : 5.634E+004  hours   (2348 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.0289          3.08         1000       
   Water     1.67            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.57e+003 hr




                    

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