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    Iadademstat

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    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Ory-1001 free base, Iadademstat [inn], 1431304-21-0, Chembl3781751, 1431304-21-0 (free base), 54t74394f8
    Molecular Formula
    C15H22N2
    Molecular Weight
    230.35  g/mol
    InChI Key
    ALHBJBCQLJZYON-PFSRBDOWSA-N
    FDA UNII
    54T74394F8
    Iadademstat is an orally available inhibitor of lysine specific histone demethylase 1 (KDM1A; LSD1), with potential antineoplastic activity. Upon administration, iadademstat binds to and 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 H3 (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. LSD1, an enzyme belonging to the flavin adenine dinucleotide (FAD)-dependent amine oxidase family, is overexpressed in certain tumor cells and plays a key role in in the regulation of gene expression, tumor cell growth and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-N-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine
    2.1.2 InChI
    InChI=1S/C15H22N2/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11/h1-5,12-15,17H,6-10,16H2/t12?,13?,14-,15+/m0/s1
    2.1.3 InChI Key
    ALHBJBCQLJZYON-PFSRBDOWSA-N
    2.1.4 Canonical SMILES
    C1CC(CCC1N)NC2CC2C3=CC=CC=C3
    2.1.5 Isomeric SMILES
    C1CC(CCC1N)N[C@@H]2C[C@H]2C3=CC=CC=C3
    2.2 Other Identifiers
    2.2.1 UNII
    54T74394F8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ory-1001 Free Base

    2. Iadademstat [inn]

    3. 1431304-21-0

    4. Chembl3781751

    5. 1431304-21-0 (free Base)

    6. 54t74394f8

    7. Rg-6016

    8. N-[(1r,2s)-2-phenylcyclopropyl]-1,4-cyclohexanediamine

    9. 4-n-[(1r,2s)-2-phenylcyclopropyl]cyclohexane-1,4-diamine

    10. Trans-n1-((1r,2s)-2-phenylcyclopropyl)-1,4-cyclohexanediamine

    11. Trans-n1-((1r,2s)-2-phenylcyclopropyl)cyclohexane-1,4-diamine

    12. 1,4-cyclohexanediamine, N1-((1r,2s)-2-phenylcyclopropyl)-, Trans-

    13. Ory1001

    14. Starbld0049467

    15. Iadademstat [who-dd]

    16. Gtpl8390

    17. Chembl3906257

    18. Chembl5028924

    19. Schembl14880401

    20. Schembl14880402

    21. Schembl14880654

    22. Bdbm254603

    23. Unii-54t74394f8

    24. Bdbm50155773

    25. Nsc806812

    26. Rg6016

    27. Zinc94088493

    28. Nsc-806812

    29. Ncgc00480828-02

    30. Ncgc00480828-04

    31. Us9469597, 4

    2.4 Create Date
    2013-06-11
    3 Chemical and Physical Properties
    Molecular Weight 230.35 g/mol
    Molecular Formula C15H22N2
    XLogP32.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass230.178298710 g/mol
    Monoisotopic Mass230.178298710 g/mol
    Topological Polar Surface Area38 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity239
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1