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    Chemistry

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    Also known as: Zolucatetide [inn], Gfp3ka6hmq, Gtpl14191, 3044032-95-0
    Molecular Formula
    C102H134N18O25S2
    Molecular Weight
    2076.4  g/mol
    InChI Key
    QZAJMBQKMDKREN-XAAYEZHBSA-N
    FDA UNII
    GFP3KA6HMQ
    Zolucatetide
    Zolucatetide is a conformationally stabilized alpha-helical polypeptide and direct inhibitor of the oncogenic driver beta-catenin, with potential immunomodulating and antineoplastic activities. Upon administration, zolucatetide penetrates into the cell where it targets and binds to beta-catenin, thereby preventing the interaction of beta-catenin with the transcriptional factor T-cell factor (TCF). This disrupts beta-catenin-dependent oncogenic signaling and prevents the transcription of Wnt target genes that regulate the proliferation, migration, invasion, and the metastatic potential of tumor cells, as well as genes regulating the immunosuppression of the tumor microenvironment (TME). Dysregulation of the Wnt/beta-catenin signaling pathway is found in a variety of tumors and drives oncogenesis.
    1 2D Structure

    Zolucatetide

    2 Identification
    2.1 Computed Descriptors
    2.1.1 InChI
    InChI=1S/C102H134N18O25S2/c1-59(81(103)127)105-83(129)69-35-36-78(122)104-43-24-20-33-68-89(135)118-101(95(142)113-71(51-64-37-47-146-56-64)85(131)111-73(86(132)108-69)52-66-57-147-77-34-19-18-32-67(66)77)42-45-119(58-101)97(144)145-46-25-14-10-9-11-21-38-100(39-22-12-13-23-40-102(41-27-44-120(102)61(3)121)96(143)115-75(54-80(125)126)88(134)112-76(91(137)117-100)55-98(4,5)6)94(141)114-74(53-79(123)124)87(133)110-72(50-63-30-26-31-65(48-63)92(138)139)90(136)116-99(7,8)93(140)106-60(2)82(128)109-70(84(130)107-68)49-62-28-16-15-17-29-62/h9-10,13,15-19,23,26,28-32,34,37,47-48,56-57,59-60,68-76H,11-12,14,20-22,24-25,27,33,35-36,38-46,49-55,58H2,1-8H3,(H2,103,127)(H,104,122)(H,105,129)(H,106,140)(H,107,130)(H,108,132)(H,109,128)(H,110,133)(H,111,131)(H,112,134)(H,113,142)(H,114,141)(H,115,143)(H,116,136)(H,117,137)(H,118,135)(H,123,124)(H,125,126)(H,138,139)/b10-9+,23-13-/t59-,60-,68-,69-,70-,71-,72-,73-,74-,75-,76-,100-,101-,102-/m0/s1
    2.1.2 InChI Key
    QZAJMBQKMDKREN-XAAYEZHBSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    GFP3KA6HMQ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Zolucatetide [inn]

    2. Gfp3ka6hmq

    3. Gtpl14191

    4. 3044032-95-0

    2.4 Create Date
    2024-12-18
    3 Chemical and Physical Properties
    Molecular Weight 2076.4 g/mol
    Molecular Formula C102H134N18O25S2
    XLogP35
    Hydrogen Bond Donor Count19
    Hydrogen Bond Acceptor Count27
    Rotatable Bond Count18
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area698
    Heavy Atom Count147
    Formal Charge0
    Complexity4820
    Isotope Atom Count0
    Defined Atom Stereocenter Count14
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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