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    LB 100

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1632032-53-1, 0c1juu9s0l, Lb100, Lb 100, Empm, (1r,4s)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
    Molecular Formula
    C13H20N2O4
    Molecular Weight
    268.31  g/mol
    InChI Key
    JUQMLSGOTNKJKI-IZUQBHJASA-N
    FDA UNII
    0C1JUU9S0L
    Protein Phosphatase 2A Inhibitor LB-100 is a water soluble inhibitor of the protein phosphatase 2A (PP2A), with potential chemo- and radiotherapy enhancing activity. Upon injection, PP2A inhibitor LB-100 inhibits the removal of phosphate groups from proteins essential for cell cycle progression. When used with radio- or chemotherapy treatment, this agent prevents the activation of PP2A-mediated repair mechanisms and allows for malignant cells to progress through the cell cycle without having their damaged DNA repaired. This enhances the cytotoxic effect of the chemotherapeutic or radiotherapeutic agent and results in tumor cell apoptosis. PP2A, a serine/threonine phosphatase that plays a key role in the control of cell growth and DNA damage repair.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1
    2.1.3 InChI Key
    JUQMLSGOTNKJKI-IZUQBHJASA-N
    2.1.4 Canonical SMILES
    CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3
    2.1.5 Isomeric SMILES
    CN1CCN(CC1)C(=O)C2[C@@H]3CC[C@H](C2C(=O)O)O3
    2.2 Other Identifiers
    2.2.1 UNII
    0C1JUU9S0L
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Lb100

    2.3.2 Depositor-Supplied Synonyms

    1. 1632032-53-1

    2. 0c1juu9s0l

    3. Lb100

    4. Lb 100

    5. Empm

    6. (1r,4s)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic Acid

    7. 3-((4-methylpiperazin-1-yl)carbonyl)-7-oxabicyclo(2.2.1)heptane-2-carboxylic Acid

    8. 7-oxabicyclo(2.2.1)heptane-2-carboxylic Acid, 3-((4-methyl-1-piperazinyl)carbonyl)-, (1r,4s)-rel-

    9. 7-oxabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-[(4-methyl-1-piperazinyl)carbonyl]-, (1r,4s)-rel-

    10. 3-[(4-methylpiperazin-1-yl)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic Acid

    11. Unii-0c1juu9s0l

    12. Schembl9880148

    13. (1r,4s)-lb-100

    14. Chembl4297300

    15. Gtpl11105

    16. Dtxsid201132163

    17. Mfcd28167839

    18. Db15412

    19. Q27895894

    20. (1r,4s)-3-[(4-methylpiperazin-1-yl)carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic Acid

    2.4 Create Date
    2010-04-12
    3 Chemical and Physical Properties
    Molecular Weight 268.31 g/mol
    Molecular Formula C13H20N2O4
    XLogP3-3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass268.14230712 g/mol
    Monoisotopic Mass268.14230712 g/mol
    Topological Polar Surface Area70.1 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity392
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)