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    Chemistry

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    Also known as: Cg-200745, 936221-33-9, Cg200745, Cg-2, Hdcg-0745, 4i8mlm7l2h
    Molecular Formula
    C24H33N3O4
    Molecular Weight
    427.5  g/mol
    InChI Key
    AUGCSOFQTDKPSO-RGVLZGJSSA-N
    FDA UNII
    4I8MLM7L2H
    CG200745
    Ivaltinostat is a histone deacetylase (HDAC) inhibitor with potential antineoplastic activity. Ivaltinosta tinhibits the catalytic activity of HDAC, resulting in an accumulation of highly acetylated chromatin histones, followed by the induction of chromatin remodeling and an altered pattern of gene expression. In particular, this agent enhances the histone acetylation of the tumor suppressor gene p53. This results in an accumulation of p53, p53-dependent transactivation and apoptosis in tumor cells. HDAC, an enzyme upregulated in many tumor types, deacetylates chromatin histone proteins.
    1 2D Structure

    CG200745

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
    2.1.2 InChI
    InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)/b20-11+
    2.1.3 InChI Key
    AUGCSOFQTDKPSO-RGVLZGJSSA-N
    2.1.4 Canonical SMILES
    CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COC1=CC=CC2=CC=CC=C21
    2.1.5 Isomeric SMILES
    CN(C)CCCNC(=O)/C(=C/CCCCC(=O)NO)/COC1=CC=CC2=CC=CC=C21
    2.2 Other Identifiers
    2.2.1 UNII
    4I8MLM7L2H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cg200745

    2. N1-(3-(dimethylamino)propyl)-n8-hydroxy-2-((naphthalene-1-loxy)methyl)oct-2-enediamide

    2.3.2 Depositor-Supplied Synonyms

    1. Cg-200745

    2. 936221-33-9

    3. Cg200745

    4. Cg-2

    5. Hdcg-0745

    6. 4i8mlm7l2h

    7. Cg 2 (hdac Inhibitor)

    8. J3.106.463e

    9. (e)-n-(3-(dimethylamino)propyl)-n'-hydroxy-2-((1-naphthyloxy)methyl)-2-octenediamide

    10. (e)-n1-(3-(dimethylamino)propyl)-n8-hydroxy-2-((naphthalen-1-yloxy)methyl)oct-2-enediamide

    11. 2-octenediamide, N1-(3-(dimethylamino)propyl)-n8-hydroxy-2-((1-naphthalenyloxy)methyl)-, (2e)-

    12. 3-[(1r,3s,5s)-3-({7-[(5-methyl-1h-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl}amino)8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

    13. (e)-n-[3-(dimethylamino)propyl]-n'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide

    14. Ivaltinostat [inn]

    15. Unii-4i8mlm7l2h

    16. Chembl4297366

    17. Schembl16166645

    18. Schembl16166647

    19. Gtpl10055

    20. Dtxsid801028069

    21. Db12259

    22. Hy-16138

    23. Cs-0006157

    24. Q27259620

    25. (e)-n-(3-dimethylaminopropyl)-n'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide

    2.4 Create Date
    2007-06-19
    3 Chemical and Physical Properties
    Molecular Weight 427.5 g/mol
    Molecular Formula C24H33N3O4
    XLogP33
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count13
    Exact Mass427.24710654 g/mol
    Monoisotopic Mass427.24710654 g/mol
    Topological Polar Surface Area90.9 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity579
    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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