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    Elocalcitol

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 199798-84-0, Bxl 628, Elocalcitol [inn], Bxl-628, Ro-26-9228, 2wds5f2v6q
    Molecular Formula
    C29H43FO2
    Molecular Weight
    442.6  g/mol
    InChI Key
    LRLWXBHFPGSUOX-GJQYOBCGSA-N
    FDA UNII
    2WDS5F2V6Q
    Elocalcitol is a calcitriol analog for inhibition of prostate cell growth; in phase II clinical trial in patients with benign prostate hyperplasia (4/2004).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
    2.1.2 InChI
    InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
    2.1.3 InChI Key
    LRLWXBHFPGSUOX-GJQYOBCGSA-N
    2.1.4 Canonical SMILES
    CCC(CC)(C=CCC(C)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)F)O)C)O
    2.1.5 Isomeric SMILES
    CCC(CC)(/C=C/C[C@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)F)O)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    2WDS5F2V6Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Bxl-628

    2. Bxl628

    2.3.2 Depositor-Supplied Synonyms

    1. 199798-84-0

    2. Bxl 628

    3. Elocalcitol [inn]

    4. Bxl-628

    5. Ro-26-9228

    6. 2wds5f2v6q

    7. Ro 26-9228

    8. (1r,3z,5s)-3-[(2e)-2-[(3as,7as)-1-[(e,2s)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3h-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol

    9. Bxl628

    10. Unii-2wds5f2v6q

    11. Elocalcitol [mart.]

    12. Gtpl2785

    13. Schembl12932254

    14. Zha79884

    15. Zinc4802676

    16. 1alpha-fluoro-25-hydroxy-16,23e-diene-26,27-bishomo-20-epi-cholecalciferol

    17. Akos025312296

    18. Db06194

    19. Hy-32345

    20. Cs-0001526

    21. J3.510.012a

    22. E98793

    23. 798e840

    24. Q27077174

    25. 1alpha-fluoro-16-ene-20-epi-23-ene-26,27-bishomo-25-hydroxyvitamin D3

    26. (1r,5s,z)-3-((e)-2-((3as,7as)-3-((s,e)-6-ethyl-6-hydroxyoct-4-en-2-yl)-3a-methyl-3a,4,5,6-tetrahydro-1h-inden-7(7ah)-ylidene)ethylidene)-5-fluoro-4-methylenecyclohexanol

    27. 1s,3r,5z,7e,23e)-1-fluoro-26,27-dihomo-9,10-secocholesta-5,7,10(19),16,23-pentaene-3,25-diol

    28. Cyclohexanol, 3-((1-(5-ethyl-5-hydroxy-1-methyl-3-heptenyl)-3,3a,5,6,7,7a-hexahydro-7a-methyl-4h-inden-4-ylidene)ethylidene)-5-fluoro-4-methylene-, (3as-(1(1r*,3e),3aalpha,4e(1s*,3z,5r*),7abeta))-

    29. Cyclohexanol, 3-((2e)-((3as,7as)-1-((1s,3e)-5-ethyl-5-hydroxy-1-methyl-3-heptenyl)-3,3a,5,6,7,7a-hexahydro-7a-methyl-4h-inden-4-ylidene)ethylidene)-5-fluoro-4-methylene-, (1r,3z,5s)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 442.6 g/mol
    Molecular Formula C29H43FO2
    XLogP35.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count7
    Exact Mass442.32470877 g/mol
    Monoisotopic Mass442.32470877 g/mol
    Topological Polar Surface Area40.5 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity813
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in benign prostatic hyperplasia, urinary incontinence, prostate disorders, and infertility.

    Treatment of benign prostatic hyperplasia