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    Kevetrin

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    2D Structure
    Also known as: Kevetrin, Thioureidobutyronitrile, 3-cyanopropyl carbamimidothioate, 500863-50-3, Nsc-525990, Carbamimidothioic acid, 3-cyanopropyl ester
    Molecular Formula
    C5H9N3S
    Molecular Weight
    143.21  g/mol
    InChI Key
    PRDJGNVQBVXXEO-UHFFFAOYSA-N
    FDA UNII
    C3059TG1KN
    Thioureidobutyronitrile is a water-soluble, small molecule and activator of the tumor suppressor protein p53, with potential antineoplastic activity. Upon intravenous administration, thioureidobutyronitrile activates p53 which in turn induces the expressions of p21 and PUMA (p53 up-regulated modulator of apoptosis), thereby inhibiting cancer cell growth and causing tumor cell apoptosis. Thioureidobutyronitrile may be effective in drug-resistant cancers with mutated p53. p53 tumor suppressor, a transcription factor regulating the expression of many stress response genes and mediating various anti-proliferative processes, is often mutated in cancer cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-cyanopropyl carbamimidothioate
    2.1.2 InChI
    InChI=1S/C5H9N3S/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H3,7,8)
    2.1.3 InChI Key
    PRDJGNVQBVXXEO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(CC#N)CSC(=N)N
    2.2 Other Identifiers
    2.2.1 UNII
    C3059TG1KN
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Kevetrin

    2. Thioureidobutyronitrile

    3. 3-cyanopropyl Carbamimidothioate

    4. 500863-50-3

    5. Nsc-525990

    6. Carbamimidothioic Acid, 3-cyanopropyl Ester

    7. C3059tg1kn

    8. Unii-c3059tg1kn

    9. 3-cyanopropylcarbamimidothioate

    10. Schembl851495

    11. Chembl4297540

    12. Amy23741

    13. Bcp28785

    14. Zinc4642990

    15. Akos006341757

    16. Db13010

    17. Thioureidobutyronitrile [who-dd]

    18. Thioureidobutyronitrile; Thioureido Butyronitrile

    19. Q27275114

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 143.21 g/mol
    Molecular Formula C5H9N3S
    XLogP30.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass143.05171847 g/mol
    Monoisotopic Mass143.05171847 g/mol
    Topological Polar Surface Area99 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity134
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1