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    Chemistry

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    Also known as: R3g3hb38o4, Gallium, tris(8-quinolinolato)-, Tris(8-hydroxyquinolinato)gallium, Nkp-2235, Ap-002, It-235
    Molecular Formula
    C27H18GaN3O3
    Molecular Weight
    502.2  g/mol
    InChI Key
    KWQNQSDKCINQQP-UHFFFAOYSA-K
    FDA UNII
    R3G3HB38O4
    AP-002
    Gallium-based Bone Resorption Inhibitor AP-002 is an orally bioavailable gallium (Ga)-based small molecule agent with potential anti-bone resorption and antineoplastic activities. Upon oral administration, AP-002 selectively inhibits osteoclast differentiation and bone resorption, and may promote the growth of osteoblasts thereby improving the skeletal sequelae of bony metastases which include pain, spinal cord compression, fractures and hypercalcemia of malignancy. Additionally, AP-002 may, through an as of yet undescribed mechanism of action, directly target and kill bone tumor cells.
    1 2D Structure

    AP-002

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    gallium;quinolin-8-olate
    2.1.2 InChI
    InChI=1S/3C9H7NO.Ga/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3
    2.1.3 InChI Key
    KWQNQSDKCINQQP-UHFFFAOYSA-K
    2.1.4 Canonical SMILES
    C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.C1=CC2=C(C(=C1)[O-])N=CC=C2.[Ga+3]
    2.2 Other Identifiers
    2.2.1 UNII
    R3G3HB38O4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. R3g3hb38o4

    2. Gallium, Tris(8-quinolinolato)-

    3. Tris(8-hydroxyquinolinato)gallium

    4. Nkp-2235

    5. Ap-002

    6. It-235

    7. Lx-001

    8. Gallium;quinolin-8-olate

    9. Unii-r3g3hb38o4

    10. Kp46

    11. Nsc 158197

    12. Nsc-158197

    13. Gallium, Tris(8-quinolinolato-kappan1,kappao8)-

    14. Gallium, Tris(8-quinolinolato-.kappa.n1,.kappa.o8)-

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 502.2 g/mol
    Molecular Formula C27H18GaN3O3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count0
    Exact Mass501.06039 g/mol
    Monoisotopic Mass501.06039 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity138
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4

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