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    Burixafor hydrobromide

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    2D Structure
    Also known as: Burixafor hbr, 1191450-19-7, 2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid;hydrobromide, Burixafor hydrobromide (tg-0054 hydrobromide), Burixafor (hydrobromide), Da-71819
    Molecular Formula
    C27H52BrN8O3P
    Molecular Weight
    647.6  g/mol
    InChI Key
    ZXUVXYNBMUFEMK-UHFFFAOYSA-N
    Burixafor Hydrobromide is the hydrobromide salt form of burixafor, an orally bioavailable inhibitor of CXC chemokine receptor 4 (CXCR4) with hematopoietic stem cell (HSC)-mobilization and chemosensitizing activities. Upon administration, burixafor binds to the chemokine receptor CXCR4, thereby preventing the binding of stromal cell-derived factor-1 (SDF-1 or CXCL12) to the CXCR4 receptor and subsequent receptor activation. This may induce the mobilization of hematopoietic stem and progenitor cells from the bone marrow into the peripheral circulation. Additionally, burixafor-mediated mobilization of disseminated tumor cells (DTCs) from the bone marrow into the blood may make these metastatic tumor cells more susceptible to the actions of chemotherapeutic agents. CXCR4, a chemokine receptor belonging to the G protein-coupled receptor (GPCR) gene family, plays an important role in chemotaxis and angiogenesis and is upregulated in several tumor cell types. CXCL12/CXCR4 interaction induces retention of hematopoietic cells in the bone marrow.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid;hydrobromide
    2.1.2 InChI
    InChI=1S/C27H51N8O3P.BrH/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24;/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33);1H
    2.1.3 InChI Key
    ZXUVXYNBMUFEMK-UHFFFAOYSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Burixafor Hbr

    2. 1191450-19-7

    3. 2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic Acid;hydrobromide

    4. Burixafor Hydrobromide (tg-0054 Hydrobromide)

    5. Burixafor (hydrobromide)

    6. Da-71819

    7. G16612

    2.2.2 Other Synonyms

    1. Burixafor

    2.3 Create Date
    2020-09-04
    3 Chemical and Physical Properties
    Molecular Weight 647.6 g/mol
    Molecular Formula C27H52BrN8O3P
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count14
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area152
    Heavy Atom Count40
    Formal Charge0
    Complexity724
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2