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    Chemistry

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    Also known as: Art0380, Art-0380, Alnodesertib [inn], W7x77ih95r, Gtpl13731, Bdbm570448
    Molecular Formula
    C18H24N6O2S
    Molecular Weight
    388.5  g/mol
    InChI Key
    JHPDHYAMSPMBIF-MUDIAHQHSA-N
    FDA UNII
    W7X77IH95R
    Alnodesertib
    Alnodesertib is an orally bioavailable inhibitor of ataxia telangiectasia and Rad3 related (ATR) kinase, with potential antineoplastic activity. Upon oral administration, alnodesertib selectively targets and inhibits ATR activity and blocks the downstream phosphorylation of the serine/threonine protein kinase checkpoint kinase 1 (CHK1). This prevents ATR-mediated signaling, which results in the inhibition of DNA damage checkpoint activation, the disruption of DNA damage repair, and the induction of tumor cell apoptosis. ATR, a serine/threonine protein kinase upregulated in a variety of cancer cell types, plays a key role in DNA repair, cell cycle progression and survival. It is activated by DNA damage caused during DNA replication-associated stress.
    1 2D Structure

    Alnodesertib

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-[(cyclopropyl-methyl-oxo-6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
    2.1.2 InChI
    InChI=1S/C18H24N6O2S/c1-12-11-26-8-7-24(12)17-10-16(23-27(2,25)14-3-4-14)21-18(22-17)13-5-6-20-15(19)9-13/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3,(H2,19,20)/t12-,27+/m1/s1
    2.1.3 InChI Key
    JHPDHYAMSPMBIF-MUDIAHQHSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    W7X77IH95R
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Art0380

    2. Art-0380

    3. Alnodesertib [inn]

    4. W7x77ih95r

    5. Gtpl13731

    6. Bdbm570448

    7. Us11434233, Example 39b

    8. Nsc856901

    9. Compound 6 [pmid: 39630604]

    10. Nsc-856901

    11. Example 39b [wo2019014618a1]

    12. Hy-157941

    13. Cs-1009739

    14. (s)-({2-(2-aminopyridin-4-yl)-6-[(3r)-3-methylmorpholin-4-yl]pyrimidin-4-yl}imino)(cyclopropyl)(methyl)-lambda6-sulfanone

    15. 2-(2-amino-4-pyridinyl)-n-[(s)-cyclopropylmethyloxido->>4-sulfanylidene]-6-[ (3r)-3-methyl-4-morpholinyl]-4-pyrimidinamine

    16. 2-(2-amino-4-pyridinyl)-n-[(s)-cyclopropylmethyloxido-lambda4-sulfanylidene]-6-[(3r)-3-methyl-4-morpholinyl]-4-pyrimidinamine

    17. 4-pyrimidinamine, 2-(2-amino-4-pyridinyl)-n-[(s)-cyclopropylmethyloxido-lambda4-sulfanylidene]-6-[(3r)-3-methyl-4-morpholinyl]-

    2.4 Create Date
    2020-01-24
    3 Chemical and Physical Properties
    Molecular Weight 388.5 g/mol
    Molecular Formula C18H24N6O2S
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area115
    Heavy Atom Count27
    Formal Charge0
    Complexity635
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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