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    Mafodotin [Usan]

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Schembl13342952, Dtxsid90235521
    Molecular Formula
    C49H76N6O11
    Molecular Weight
    925.2  g/mol
    InChI Key
    ORFNVPGICPYLJV-MPEKCWBXSA-N
    Depatuxizumab/Denintuzumab mafodotin has been used in trials studying the treatment of Lymphoma, Gliosarcoma, Glioblastoma, Malignant Glioma, Squamous Cell Tumors, and Glioblastoma Multiforme.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
    2.1.2 InChI
    InChI=1S/C49H76N6O11/c1-12-32(6)44(37(65-10)29-41(59)54-27-19-22-36(54)45(66-11)33(7)46(60)50-35(49(63)64)28-34-20-15-13-16-21-34)53(9)48(62)42(30(2)3)51-47(61)43(31(4)5)52(8)38(56)23-17-14-18-26-55-39(57)24-25-40(55)58/h13,15-16,20-21,24-25,30-33,35-37,42-45H,12,14,17-19,22-23,26-29H2,1-11H3,(H,50,60)(H,51,61)(H,63,64)/t32-,33+,35-,36-,37+,42-,43-,44-,45?/m0/s1
    2.1.3 InChI Key
    ORFNVPGICPYLJV-MPEKCWBXSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)CCCCCN3C(=O)C=CC3=O
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)C=CC3=O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Schembl13342952

    2. Dtxsid90235521

    2.3 Create Date
    2013-04-19
    3 Chemical and Physical Properties
    Molecular Weight 925.2 g/mol
    Molecular Formula C49H76N6O11
    XLogP34.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count27
    Exact Mass924.55720726 g/mol
    Monoisotopic Mass924.55720726 g/mol
    Topological Polar Surface Area212 Ų
    Heavy Atom Count66
    Formal Charge0
    Complexity1680
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    No approved indication.

    5 Pharmacology and Biochemistry
    5.1 Pharmacology

    Selectively targets cancer cells expressing mutant epidermal growth factor receptor (EGFR) vIII or over expressing wild type EGFR. Depatuxizumab mafodotin acts on these cells to inhibit microtuble polymerization thus disrupting mitosis and vesicular trafficking

    5.2 Mechanism of Action

    Depatuxizumab is a chimeric monoclonal antibody for EGFR which is linked to monomethyl aurastatin F via a maleimidocaproyl linker (mafodotin). Once delivered to the cancer cell, the mafodotin component is able to bind to tubulin and inhibit the exchange of GDP for GTP necessary for the polymerization of tubulin subunits to form microtubules. The inhibition of microtubule polymerization disrupts mitosis and interferes with vesicle trafficking in the cancer cell.