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    Coti-2

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    2D Structure
    Also known as: Coti-2, 2bta1o65br, 1039455-84-9, Unii-2bta1o65br, Coti-2 [who-dd], N'-(6,7-dihydroquinolin-8(5h)-ylidene)-4-(pyridin-2-yl)piperazine-1-carbothiohydrazide
    Molecular Formula
    C19H22N6S
    Molecular Weight
    366.5  g/mol
    InChI Key
    UTDAKQMBNSHJJB-CJLVFECKSA-N
    FDA UNII
    2BTA1O65BR
    Mutant p53 Activator COTI-2 is an orally available third generation thiosemicarbazone and activator of mutant forms of the p53 protein, with potential antineoplastic activity. Upon oral administration, mutant p53 activator COTI-2 targets and binds to the misfolded mutant forms of the p53 protein, which induces a conformational change that normalizes p53 and restores its activity. This induces apoptosis in tumor cells in which the p53 protein is mutated. In addition, COTI-2 inhibits the activation of Akt2 and prevents the activation of the PI3K/AKT/mTOR pathway, thereby inducing apoptosis in cancer cells in which this pathway is overexpressed. p53, a tumor suppressor protein, plays a key role in controlling cellular proliferation and survival. High levels of mutant p53 are seen in many cancers and are associated with uncontrolled cellular growth.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-4-pyridin-2-ylpiperazine-1-carbothioamide
    2.1.2 InChI
    InChI=1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26)/b22-16+
    2.1.3 InChI Key
    UTDAKQMBNSHJJB-CJLVFECKSA-N
    2.1.4 Canonical SMILES
    C1CC2=C(C(=NNC(=S)N3CCN(CC3)C4=CC=CC=N4)C1)N=CC=C2
    2.1.5 Isomeric SMILES
    C1CC2=C(/C(=N/NC(=S)N3CCN(CC3)C4=CC=CC=N4)/C1)N=CC=C2
    2.2 Other Identifiers
    2.2.1 UNII
    2BTA1O65BR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Coti-2

    2. 2bta1o65br

    3. 1039455-84-9

    4. Unii-2bta1o65br

    5. Coti-2 [who-dd]

    6. N'-(6,7-dihydroquinolin-8(5h)-ylidene)-4-(pyridin-2-yl)piperazine-1-carbothiohydrazide

    7. Akos037648499

    8. Zinc114475331

    9. Cs-8156

    10. Bs-14252

    11. Hy-19896

    2.4 Create Date
    2015-07-11
    3 Chemical and Physical Properties
    Molecular Weight 366.5 g/mol
    Molecular Formula C19H22N6S
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass366.16266590 g/mol
    Monoisotopic Mass366.16266590 g/mol
    Topological Polar Surface Area88.7 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity516
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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