ChemSpider 2D Image | Chlorprothixene | C18H18ClNS

Chlorprothixene

  • Molecular FormulaC18H18ClNS
  • Average mass315.860 Da
  • Monoisotopic mass315.084839 Da
  • ChemSpider ID580849
  • Double-bond stereo - Double-bond stereo


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

Chlorprothixene [JAN] [USAN] [Wiki]
(3Z)-3-(2-Chlor-9H-thioxanthen-9-yliden)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
(3Z)-3-(2-Chloro-9H-thioxanthén-9-ylidène)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
(Z)-2-Chloro-9-(3'-dimethylaminopropylidene)thioxanthene
(Z)-2-Chloro-9-(ω-dimethylaminopropylidene)thioxanthene
(Z)-2-Chloro-N,N-dimethylthioxanthene-D9,g-propylamine
(Z)-a-2-Chloro-10-(3-dimethylaminopropylidene)thiaxanthene
(Z)-chlorprothixene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N 714 [DBID]
AIDS040833 [DBID]
AIDS-040833 [DBID]
C07953 [DBID]
D00790 [DBID]
MK 184 [DBID]
N-714 [DBID]
NSC18720 [DBID]
NSC18720 (FREE BASE) [DBID]
NSC56379 (HCL) [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      AChR antagonist;Dopamine Receptor antagonist;Histamine antagonist;5-HT receptor antagonist TargetMol T0074
    • Drug Status:

      approved BIONET-Key Organics KS-5102
    • Bio Activity:

      Chlorprothixene has strong binding affinities to dopamine and histamine receptors, such as D1, D2, D3, D5, H1, 5-HT2, 5-HT6 and 5-HT7, with Ki of 18 nM, 2.96 nM, 4.56 nM, 9 nM, 3.75 nM, 9.4 nM, 3 nM a nd 5.6 nM, respectively. MedChem Express
      Chlorprothixene has strong binding affinities to dopamine and histamine receptors, such as D1, D2, D3, D5, H1, 5-HT2, 5-HT6 and 5-HT7, with Ki of 18 nM, 2.96 nM, 4.56 nM, 9 nM, 3.75 nM, 9.4 nM, 3 nM and 5.6 nM, respectively.; Target: Dopamine Receptor; Chlorprothixene exerts strong binding affinities to the dopamine and histamine receptors, such as D1, D2, D3, D5 and H1 with Ki values of 18nM, 2.96 nM, 4.56 nM, 9 nM and 3.75 nM, respectively, but has little affinity to H3 (Ki >1000 nM) [1]. MedChem Express HY-B0274
      Chlorprothixene has strong binding affinities to dopamine and histamine receptors, such as D1, D2, D3, D5, H1, 5-HT2, 5-HT6 and 5-HT7, with Ki of 18 nM, 2.96 nM, 4.56 nM, 9 nM, 3.75 nM, 9.4 nM, 3 nM and 5.6 nM, respectively.;Target: Dopamine ReceptorChlorprothixene exerts strong binding affinities to the dopamine and histamine receptors, such as D1, D2, D3, D5 and H1 with Ki values of 18nM, 2.96 nM, 4.56 nM, 9 nM and 3.75 nM, respectively, but has little affinity to H3 (Ki >1000 nM) [1]. Chlorprothixene also shows high affinities for both rat 5-HT6 from stably transfected HEK-293 cells, and rat 5-HT7 receptors from transiently expressed COS-7 cells, with Ki values of 3 nM and 5.6 nM, respectively [2].Administration of Chlorprothixene restores normal ceramide concentrations in murine bronchial epithelial cells, reduces inflammation in the lungs of mice with cystic fibrosis (CF) and prevents infection with Pseudomonas aeruginosa, by inhibiting acidsphingomyelinase (Asm) and not neu MedChem Express HY-B0274
      Dopamine Receptor MedChem Express HY-B0274
      GPCR/G protein MedChem Express HY-B0274
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0274
      Muscarinic AChR;Dopamine receptor;Histamine H1 receptor;5-HT receptor TargetMol T0074
      Neuroscience TargetMol T0074
      Tranquilliser; Zerenex Molecular [ZBioX-0634]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.9±28.7 °C
Index of Refraction: 1.683
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 9.20
ACD/KOC (pH 5.5): 24.42
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 194.09
ACD/KOC (pH 7.4): 515.51
Polar Surface Area: 29 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 251.5±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-007  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  1.988
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.317E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -5.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2805
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0732  (months      )
   Biowin4 (Primary Survey Model) :   3.0034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0364
 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):  0.000972 Pa (7.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.0343 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.014 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.295830 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.072 Min
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.689E+005
      Log Koc:  5.430 

 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 = 3.543 (BCF = 3489)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+004  hours   (647.2 days)
    Half-Life from Model Lake : 1.696E+005  hours   (7066 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00465         0.29         1000       
   Water     5.36            1.44e+003    1000       
   Soil      47.8            2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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