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    Lubeluzole

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Prosynap, 144665-07-6, R-87926, Chembl281724, V2sib71583, (2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
    Molecular Formula
    C22H25F2N3O2S
    Molecular Weight
    433.5  g/mol
    InChI Key
    OZFSWVOEXHGDES-INIZCTEOSA-N
    FDA UNII
    V2SIB71583
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
    2.1.2 InChI
    InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
    2.1.3 InChI Key
    OZFSWVOEXHGDES-INIZCTEOSA-N
    2.1.4 Canonical SMILES
    CN(C1CCN(CC1)CC(COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3
    2.1.5 Isomeric SMILES
    CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3
    2.2 Other Identifiers
    2.2.1 UNII
    V2SIB71583
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. R-91154

    2.3.2 Depositor-Supplied Synonyms

    1. Prosynap

    2. 144665-07-6

    3. R-87926

    4. Chembl281724

    5. V2sib71583

    6. (2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

    7. (s)-1-(4-(benzo[d]thiazol-2-yl(methyl)amino)piperidin-1-yl)-3-(3,4-difluorophenoxy)propan-2-ol

    8. Lubeluzole [inn]

    9. Lubeluzol

    10. Lubeluzole [usan:inn:ban]

    11. Unii-v2sib71583

    12. Prosynap (tn)

    13. R 87926

    14. Lubeluzole [mi]

    15. Lubeluzole Dihydrochloride

    16. Lubeluzole (usan/inn)

    17. Lubeluzole [usan]

    18. Lubeluzole [mart.]

    19. Lubeluzole [who-dd]

    20. Schembl159725

    21. Dtxsid60162779

    22. Chebi:135703

    23. Bdbm50066066

    24. Jk-8792

    25. Ncgc00487398-02

    26. (+)-(s)-4-(2-benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-1-piperidineethanol

    27. 1-piperidineethanol, 4-(2-benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-, (s)-

    28. Hy-105084

    29. Cs-0024938

    30. D04789

    31. Q6695177

    32. (+)-(s)-4-(2-benzothiazolylmethylamino)-.alpha.-((3,4-difluorophenoxy)methyl)-1-piperidineethanol

    33. (2s)-1-[4-(1,3-benzothiazol-2-yl-methylamino)piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

    34. (s)-1-[4-(benzothiazol-2-yl-methyl-amino)-piperidin-1-yl]-3-(3,4-difluoro-phenoxy)-propan-2-ol

    35. 1-[4-(benzothiazol-2-yl-methyl-amino)-piperidin-1-yl]-3-(3,4-difluoro-phenoxy)-propan-2-ol(lubeluzole)

    36. 1-piperidineethanol, 4-(2-benzothiazolylmethylamino)-.alpha.-((3,4-difluorophenoxy)methyl)-, (s)-

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 433.5 g/mol
    Molecular Formula C22H25F2N3O2S
    XLogP34.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass433.16355455 g/mol
    Monoisotopic Mass433.16355455 g/mol
    Topological Polar Surface Area77.1 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity541
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Cardiovascular Agents

    Agents that affect the rate or intensity of cardiac contraction, blood vessel diameter, or blood volume. (See all compounds classified as Cardiovascular Agents.)

    Neuroprotective Agents

    Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids. (See all compounds classified as Neuroprotective Agents.)