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    Veledimex

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 1093130-72-3, Inxn-1001, Rg-115932, Asu841tv0x, N'-(3,5-dimethylbenzoyl)-n'-[(3r)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide, Benzoic acid, 2-ethyl-3-methoxy-, 2-(3,5-dimethylbenzoyl)-2-((1r)-1-(1,1-dimethylethyl)butyl)hydrazide
    Molecular Formula
    C27H38N2O3
    Molecular Weight
    438.6  g/mol
    InChI Key
    LZWZPGLVHLSWQX-XMMPIXPASA-N
    FDA UNII
    ASU841TV0X
    Veledimex is an orally bioavailable, small molecule diacylhydrazine-based activator ligand, that can be used to activate certain genes using the ecdysone receptor (EcR)-based inducible gene regulation system, the RheoSwitch Therapeutic System (RTS). Upon administration of veledimex, this agent specifically binds to the EcR located on the separately administered RTS, which includes two fusions proteins: Gal4-EcR, which contains a modified ecdysone receptor (EcR) fused with the DNA binding domain of the yeast Gal4 transcription factor, and VP16-RXR, which contains a chimeric retinoid X receptor (RXR) fused with the transcription activation domain of the viral protein VP16 of herpes simplex virus type 1 (HSV1). The fusion proteins form inactive, unstable and unproductive heterodimers in the absence of veledimex. In the presence of veledimex, the protein heterodimer changes to a stable conformation, forming an active transcription factor complex, which can bind to the inducible promoter, thereby allowing the induction of controlled transcription of the target gene.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide
    2.1.2 InChI
    InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)/t24-/m1/s1
    2.1.3 InChI Key
    LZWZPGLVHLSWQX-XMMPIXPASA-N
    2.1.4 Canonical SMILES
    CCCC(C(C)(C)C)N(C(=O)C1=CC(=CC(=C1)C)C)NC(=O)C2=C(C(=CC=C2)OC)CC
    2.1.5 Isomeric SMILES
    CCC[C@H](C(C)(C)C)N(C(=O)C1=CC(=CC(=C1)C)C)NC(=O)C2=C(C(=CC=C2)OC)CC
    2.2 Other Identifiers
    2.2.1 UNII
    ASU841TV0X
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1093130-72-3

    2. Inxn-1001

    3. Rg-115932

    4. Asu841tv0x

    5. N'-(3,5-dimethylbenzoyl)-n'-[(3r)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide

    6. Benzoic Acid, 2-ethyl-3-methoxy-, 2-(3,5-dimethylbenzoyl)-2-((1r)-1-(1,1-dimethylethyl)butyl)hydrazide

    7. Veledimex [usan:inn]

    8. Unii-asu841tv0x

    9. Veledimex [inn]

    10. Veledimex (usan/inn)

    11. Veledimex [usan]

    12. Veledimex [who-dd]

    13. Schembl2582702

    14. Chembl3039523

    15. Dtxsid00148875

    16. Db12170

    17. As-84226

    18. Hy-16785

    19. D10678

    20. Q27274109

    21. (r)-3,5-dimethyl-benzoic Acid N-(1-tert-butyl-butyl)-n'-(2-ethyl-3-methoxy-benzoyl)-hydrazide

    2.4 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 438.6 g/mol
    Molecular Formula C27H38N2O3
    XLogP37.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count8
    Exact Mass438.28824308 g/mol
    Monoisotopic Mass438.28824308 g/mol
    Topological Polar Surface Area58.6 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity605
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1