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    ABX196

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    PharmaCompass
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    2D Structure
    Also known as: Abx196, Abx-196, Pbs 96, 1161877-58-2, Unii-soi87f7gn2, Pbs96
    Molecular Formula
    C50H98N2O9
    Molecular Weight
    871.3  g/mol
    InChI Key
    VITDDUXZOHEQMU-BYSUZVQFSA-N
    FDA UNII
    SOI87F7GN2
    iNKT Cell Agonist ABX196 is a synthetic glycolipid agonist for natural killer T-cells (NKTs) expressing an invariant (alpha, beta) T-cell receptor (iNKTs), with potential immunomodulating and antineoplastic activities. Upon infusion of the iNKT cell agonist ABX196, this agent targets and binds to iNKTs, thereby activating iNKTs. In turn, iNKTs recognize CD1d-restricted lipid ligands, which are expressed on certain tumor cells, and secrete large amounts of various cytokines. This may activate the immune system against tumor cells. Additionally, iNKTs directly target and lyse tumor cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]tetracosanamide
    2.1.2 InChI
    InChI=1S/C50H98N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h42-44,46-50,54,56-59H,4-40H2,1-3H3,(H,51,53)(H,52,55)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
    2.1.3 InChI Key
    VITDDUXZOHEQMU-BYSUZVQFSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CNC(=O)C)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)C)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    SOI87F7GN2
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Abx196

    2.3.2 Depositor-Supplied Synonyms

    1. Abx196

    2. Abx-196

    3. Pbs 96

    4. 1161877-58-2

    5. Unii-soi87f7gn2

    6. Pbs96

    7. Abx-196 [who-dd]

    8. Chembl4594427

    9. N-((1s,2s,3r)-1-(((6-(acetylamino)-6-deoxy-.alpha.-d-galactopyranosyl)oxy)methyl)-2,3-dihydroxyheptadecyl)tetracosanamide

    10. N-((1s,2s,3r)-1-(((6-(acetylamino)-6-deoxy-alpha-d-galactopyranosyl)oxy)methyl)-2,3-dihydroxyheptadecyl)tetracosanamide

    11. Tetracosanamide, N-((1s,2s,3r)-1-(((6-(acetylamino)-6-deoxy-.alpha.-d-galactopyranosyl)oxy)methyl)-2,3-dihydroxyheptadecyl)-

    12. Tetracosanamide, N-((1s,2s,3r)-1-(((6-(acetylamino)-6-deoxy-alpha-d-galactopyranosyl)oxy)methyl)-2,3-dihydroxyheptadecyl)-

    2.4 Create Date
    2009-07-15
    3 Chemical and Physical Properties
    Molecular Weight 871.3 g/mol
    Molecular Formula C50H98N2O9
    XLogP315
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count43
    Exact Mass870.72723271 g/mol
    Monoisotopic Mass870.72723271 g/mol
    Topological Polar Surface Area178 Ų
    Heavy Atom Count61
    Formal Charge0
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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