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    Dencatistat

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    2D Structure
    Also known as: 2377000-84-3, Dencatistat, Dencatistat [inn], Qg9c9szz3t, Orb2566577, Chembl5436583
    Molecular Formula
    C24H27N7O5S
    Molecular Weight
    525.6  g/mol
    InChI Key
    WVCJRTCHVUNXST-UHFFFAOYSA-N
    FDA UNII
    QG9C9SZZ3T
    Dencatistat is an orally bioavailable, small molecule inhibitor of cytidine triphosphate synthase 1 (CTPS1), with potential antineoplastic activity. Upon oral administration, dencatistat targets, binds to and inhibits the activity of CTPS1, thereby decreasing the production of cytidine triphosphate (CTP), an essential building block of deoxyribonucleic acid (DNA) and ribonucleic acid (RNA). This may disrupt DNA and RNA synthesis and trigger apoptosis. CTPS1, an enzyme that catalyzes the rate-limiting step in pyrimidine synthesis, plays an important and nonredundant role in B-cell and T-cell proliferation. CTPS1 is required for rapid cell division in certain types of cancers that arise from blood cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]oxane-4-carboxamide
    2.1.2 InChI
    InChI=1S/C24H27N7O5S/c1-2-36-21-15-25-14-18(28-21)16-3-6-20(27-13-16)30-22(32)24(8-11-35-12-9-24)19-7-10-26-23(29-19)31-37(33,34)17-4-5-17/h3,6-7,10,13-15,17H,2,4-5,8-9,11-12H2,1H3,(H,26,29,31)(H,27,30,32)
    2.1.3 InChI Key
    WVCJRTCHVUNXST-UHFFFAOYSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    QG9C9SZZ3T
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2377000-84-3

    2. Dencatistat

    3. Dencatistat [inn]

    4. Qg9c9szz3t

    5. Orb2566577

    6. Chembl5436583

    7. Schembl21381421

    8. Schembl29791279

    9. Hy-157783

    10. Cs-0998846

    11. 2h-pyran-4-carboxamide, 4-[2-[(cyclopropylsulfonyl)amino]-4-pyrimidinyl]-n-[5-(6-ethoxy-2-pyrazinyl)-2-pyridinyl]tetrahydro-

    12. 4-[2-(cyclopropanesulfonamido)pyrimidin-4-yl]-n-[5-(6-ethoxypyrazin-2-yl)pyridin-2-yl]oxane-4-carboxamide

    13. 4-[2-[(cyclopropylsulfonyl)amino]-4-pyrimidinyl]-n-[5-(6-ethoxy-2-pyrazinyl)-2-pyridinyl]tetrahydro-2h-pyran-4-carboxamide

    2.4 Create Date
    2019-11-02
    3 Chemical and Physical Properties
    Molecular Weight 525.6 g/mol
    Molecular Formula C24H27N7O5S
    XLogP30.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count9
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area167
    Heavy Atom Count37
    Formal Charge0
    Complexity877
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1