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    Remetinostat

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    2D Structure
    Also known as: 946150-57-8, Remetinostat [usan], Shp-141, Methylparaben suberohydroxamic acid phenyl ester, Methyl 4-((8-(hydroxyamino)-8-oxooctanoyl)oxy)benzoate, Nsc-748492
    Molecular Formula
    C16H21NO6
    Molecular Weight
    323.34  g/mol
    InChI Key
    XDZAHHULFQIBFE-UHFFFAOYSA-N
    FDA UNII
    37NT056AT4
    Remetinostat is a topical formulation containing the histone deacetylase (HDAC) inhibitor with potential antineoplastic activity. Upon cutaneous administration, SHP-141 selectively binds to and inhibits HDAC, resulting in an accumulation of highly acetylated histones in the skin (dermis and epidermis), the induction of chromatin remodeling, and the selective transcription of tumor suppressor genes. These events may result in the inhibition of tumor cell division and the induction of tumor cell apoptosis. HDACs, upregulated in many tumor cell types, are a family of metalloenzymes responsible for the deacetylation of chromatin histone proteins. Topical administration of SHP-141 allows for high concentrations of this agent locally while minimizing systemic toxicity.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate
    2.1.2 InChI
    InChI=1S/C16H21NO6/c1-22-16(20)12-8-10-13(11-9-12)23-15(19)7-5-3-2-4-6-14(18)17-21/h8-11,21H,2-7H2,1H3,(H,17,18)
    2.1.3 InChI Key
    XDZAHHULFQIBFE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=C(C=C1)OC(=O)CCCCCCC(=O)NO
    2.2 Other Identifiers
    2.2.1 UNII
    37NT056AT4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Methyl 4-(8-(hydroxyamino)-8-oxooctanoyl)oxybenzoate

    2.3.2 Depositor-Supplied Synonyms

    1. 946150-57-8

    2. Remetinostat [usan]

    3. Shp-141

    4. Methylparaben Suberohydroxamic Acid Phenyl Ester

    5. Methyl 4-((8-(hydroxyamino)-8-oxooctanoyl)oxy)benzoate

    6. Nsc-748492

    7. 37nt056at4

    8. Benzoic Acid, 4-((8-(hydroxyamino)-1,8-dioxooctyl)oxy)-, Methyl Ester

    9. Methyl 4-{[8-(hydroxyamino)-8-oxooctanoyl]oxy}benzoate

    10. Unii-37nt056at4

    11. Remetinostat (usan/inn)

    12. Remetinostat [inn]

    13. Remetinostat [who-dd]

    14. Methyl 4-[8-(hydroxyamino)-8-oxooctanoyl]oxybenzoate

    15. Chembl3707219

    16. Schembl12682510

    17. Dtxsid20647779

    18. Shp-141shp-141

    19. Bcp30561

    20. Ex-a3219

    21. Wmb15057

    22. Nsc748492

    23. Akos037649302

    24. Db14869

    25. Nsc 748492

    26. Bs-17956

    27. Db-088836

    28. Hy-100365

    29. Cs-0018698

    30. D10977

    31. Shp-141; Shp 141; Shp141; Shape

    32. Q27256692

    33. Benzoic Acid,8-dioxooctyl]oxy]-, Methyl Ester (mp-shape)

    2.4 Create Date
    2008-08-25
    3 Chemical and Physical Properties
    Molecular Weight 323.34 g/mol
    Molecular Formula C16H21NO6
    XLogP32
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass323.13688739 g/mol
    Monoisotopic Mass323.13688739 g/mol
    Topological Polar Surface Area102 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity390
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1