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    Vafidemstat

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Ory-2001, 1357362-02-7, Vafidemstat [inn], Lz82jlt4up, 1,3,4-oxadiazole-2-methanamine, 5-amino-n-((1r,2s)-2-(4-(phenylmethoxy)phenyl)cyclopropyl)-, 5-((((1r,2s)-2-(4-(benzyloxy)phenyl)cyclopropyl)amino)methyl)-1,3,4-oxadiazol-2-amine
    Molecular Formula
    C19H20N4O2
    Molecular Weight
    336.4  g/mol
    InChI Key
    XBBRLCXCBCZIOI-DLBZAZTESA-N
    FDA UNII
    LZ82JLT4UP
    Vafidemstat is under investigation in clinical trial NCT03867253 (Testing the Safety and Preliminary Efficacy of the New Drug ORY-2001 in Mild to Moderate Alzheimer's Disease).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]methyl]-1,3,4-oxadiazol-2-amine
    2.1.2 InChI
    InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1
    2.1.3 InChI Key
    XBBRLCXCBCZIOI-DLBZAZTESA-N
    2.1.4 Canonical SMILES
    C1C(C1NCC2=NN=C(O2)N)C3=CC=C(C=C3)OCC4=CC=CC=C4
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H]1NCC2=NN=C(O2)N)C3=CC=C(C=C3)OCC4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    LZ82JLT4UP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (1r,2s)-2-(4-(benzyloxy)phenyl)-n-((5-imino-4,5-dihydro-1,3,4-oxadiazol-2-yl)methyl)cyclopropanamine

    2. 1,3,4-oxadiazole-2-methanamine, 4,5-dihydro-5-imino-n-((1r,2s)-2-(4-(phenylmethoxy)phenyl)cyclopropyl)-

    3. Ory-2001

    2.3.2 Depositor-Supplied Synonyms

    1. Ory-2001

    2. 1357362-02-7

    3. Vafidemstat [inn]

    4. Lz82jlt4up

    5. 1,3,4-oxadiazole-2-methanamine, 5-amino-n-((1r,2s)-2-(4-(phenylmethoxy)phenyl)cyclopropyl)-

    6. 5-((((1r,2s)-2-(4-(benzyloxy)phenyl)cyclopropyl)amino)methyl)-1,3,4-oxadiazol-2-amine

    7. 5-[[[(1r,2s)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]methyl]-1,3,4-oxadiazol-2-amine

    8. Unii-lz82jlt4up

    9. Schembl528204

    10. Chembl4802155

    11. Bcp29383

    12. Hy-112623

    13. Cs-0058593

    14. Ory 2001; Ory-2001; Ory2001

    15. A930244

    16. 5-(((trans)-2-(4-(benzyloxy)phenyl)cyclopropylamino)methyl)-1,3,4-oxadiazol-2-amine

    17. (1r,2s)-2-(4-(benzyloxy)phenyl)-n-((5-imino-4,5-dihydro-1,3,4-oxadiazol-2-yl)methyl)cyclopropanamine

    18. 1,3,4-oxadiazole-2-methanamine, 4,5-dihydro-5-imino-n-((1r,2s)-2-(4-(phenylmethoxy)phenyl)cyclopropyl)-

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 336.4 g/mol
    Molecular Formula C19H20N4O2
    XLogP32.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count7
    Exact Mass336.15862589 g/mol
    Monoisotopic Mass336.15862589 g/mol
    Topological Polar Surface Area86.2 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity410
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Mechanism of Action

    Vafidemstat is a small molecule irreversible inhibitor of histone demethylase LSD1 and also a dual inhibitor of LSD1/MAO-B.