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    Seclidemstat

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1423715-37-0, Sp-2577, Sp2577, Tyh386v3wj, N-[(e)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide, Benzoic acid, 3-((4-methyl-1-piperazinyl)sulfonyl)-, (2e)-2-(1-(5-chloro-2-hydroxyphenyl)ethylidene)hydrazide
    Molecular Formula
    C20H23ClN4O4S
    Molecular Weight
    450.9  g/mol
    InChI Key
    MVSQDUZRRVBYLA-HYARGMPZSA-N
    FDA UNII
    TYH386V3WJ
    Seclidemstat is an orally available, reversible, noncompetitive inhibitor of lysine-specific demethylase 1 (LSD1, or KDM1A), with potential antineoplastic activity. Upon oral administration, seclidemstat reversibly inhibits LSD1, a demethylase that suppresses the expression of target genes by converting the di- and mono-methylated forms of lysine at position 4 of histone 3 (H3K4) to mono- and unmethylated H3K4, respectively. LSD1 inhibition enhances H3K4 methylation and increases the expression of tumor suppressor genes. This may lead to an inhibition of cell growth in LSD1-overexpressing tumor cells. In addition, LSD1 demethylates mono- or di-methylated H3K9 which increases gene expression of tumor promoting genes; inhibition of LSD1 promotes H3K9 methylation and decreases transcription of these genes.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
    2.1.2 InChI
    InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+
    2.1.3 InChI Key
    MVSQDUZRRVBYLA-HYARGMPZSA-N
    2.1.4 Canonical SMILES
    CC(=NNC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)C3=C(C=CC(=C3)Cl)O
    2.1.5 Isomeric SMILES
    C/C(=N\NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)/C3=C(C=CC(=C3)Cl)O
    2.2 Other Identifiers
    2.2.1 UNII
    TYH386V3WJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1423715-37-0

    2. Sp-2577

    3. Sp2577

    4. Tyh386v3wj

    5. N-[(e)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

    6. Benzoic Acid, 3-((4-methyl-1-piperazinyl)sulfonyl)-, (2e)-2-(1-(5-chloro-2-hydroxyphenyl)ethylidene)hydrazide

    7. Seclidemstat [inn]

    8. Unii-tyh386v3wj

    9. Seclidemstat [who-dd]

    10. Chembl4297641

    11. Schembl14697017

    12. Schembl14697019

    13. (e)-n'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-3-((4-methylpiperazin-1-yl)sulfonyl)benzohydrazide

    14. Ex-a3574

    15. Ygc71537

    16. Nsc833973

    17. S6722

    18. Akos037648727

    19. Nsc-833973

    20. Bs-15371

    21. Hy-103713

    22. Cs-0039281

    2.4 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 450.9 g/mol
    Molecular Formula C20H23ClN4O4S
    XLogP32.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass450.1128541 g/mol
    Monoisotopic Mass450.1128541 g/mol
    Topological Polar Surface Area111 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity734
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1