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Chlophedianol

July 24, 2017
Common Name

Chlophedianol Description

Chlophedianol is only found in individuals that have used or taken this drug. It is a centrally-acting cough suppressant available in Canada under the trade name Ulone. It is not available in the United States.Chlophedianol suppresses the cough reflex by a direct effect on the cough center in the medlila of the brain. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Synonyms

Value Source AntitussinKegg 1-(2-Chlorophenyl)-3-(dimethylamino)-1-phenyl-1-propanolHMDB 1-Phenyl-1-(O-chlorophenyl)-3-dimethylaminopropanolHMDB 2-chloro-alpha-(2-(dimethylamino)Ethyl)benzhydrolHMDB alpha-(Dimethylaminoethyl)-O-chlorobenzhydrolHMDB ChlofedanolHMDB ClofedanoHMDB ClofedanolHMDB Clophedianol baseHMDB BaltixMeSH 2-chloro-alpha-(2-Dimethylaminoethyl)benzhydrolMeSH Chlophendianol hydrochlorideMeSH Clofedanol hydrochlorideMeSH

Chemical Formlia

C17H20ClNO Average Molecliar Weight

289.8 Monoisotopic Molecliar Weight

289.123341974 IUPAC Name

1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol Traditional Name

baltix CAS Registry Number

791-35-5 SMILES

CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3

InChI Key

WRCHFMBCVFFYEQ-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Kingdom

Chemical entities Super Class

Organic compounds Class

Benzenoids Sub Class

Benzene and substituted derivatives Direct Parent

Diphenylmethanes Alternative Parents

  • Chlorobenzenes
  • Aralkylamines
  • Aryl chlorides
  • Tertiary alcohols
  • 1,3-aminoalcohols
  • Trialkylamines
  • Organopnictogen compounds
  • Organochlorides
  • Hydrocarbon derivatives
  • Aromatic alcohols

    • Substituents

  • Diphenylmethane
  • Chlorobenzene
  • Aralkylamine
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • 1,3-aminoalcohol
  • Tertiary alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organooxygen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound

    • Molecliar Framework

    Aromatic homomonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Drug

    • Biofunction

  • Anesthetics, Local
  • Antihistamines
  • Antitussive Agents

    • Application

  • Pharmaceutical

    • Cellliar locations

  • Membrane

    • Physical Properties State

    Solid Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water Solubility6.21e-02 g/LNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.062 mg/mLALOGPS logP3.51ALOGPS logP3.46ChemAxon logS-3.7ALOGPS pKa (Strongest Acidic)13.18ChemAxon pKa (Strongest Basic)8.87ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area23.47 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity84.94 m3·mol-1ChemAxon Polarizability31.25 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available MS

    Mass Spectrum (Electron Ionization)splash10-0pb9-9560000000-539851d74afb04d60422View in MoNA

    Biological Properties Cellliar Locations

  • Membrane

    • Biofluid Locations

  • Blood
  • Urine

    • Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations

    Biofluid Status Value Age Sex Condition Reference Details BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB04837

  • 21059682

    • details UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB04837

  • 21059682

    • details

    Abnormal Concentrations

    Not Available Predicted Concentrations

    Biofluid Value Original age Original sex Original condition Comments Blood0-3 uMAdlit (>18 years old)BothNormalPredicted based on drug qualities Blood0-2 umol/mmol creatinineAdlit (>18 years old)BothNormalPredicted based on drug qualities

    Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    DB04837 DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    Not Available KNApSAcK ID

    Not Available Chemspider ID

    2693 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Clofedanol NuGOwiki Link

    HMDB15585 Metagene Link

    HMDB15585 METLIN ID

    Not Available PubChem Compound

    2795 PDB ID

    Not Available ChEBI ID

    775264

    Product: Benztropine (mesylate)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References Not Available

    Enzymes

    General function:
    Involved in G-protein coupled receptor protein signaling pathway
    Specific function:
    In peripheral tissues, the H1 subclass of histamine receptors mediates the contraction of smooth muscles, increase in capillary permeability due to contraction of terminal venules, and catecholamine release from adrenal medulla, as well as mediating neurotransmission in the central nervous system
    Gene Name:
    HRH1
    Uniprot ID:
    P35367
    Molecular weight:
    55783.6
    References
    1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
    2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
    3. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
    4. Maurer H, Pfleger K: Identification and differentiation of alkylamine antihistamines and their metabolites in urine by computerized gas chromatography-mass spectrometry. J Chromatogr. 1988 Aug 19;430(1):31-41. [PubMed:2905706 ]

    PMID: 26253201

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