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    AZD5153

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    2D Structure
    Also known as: Azd-5153, Azd5153, 1869912-39-9, C7c7u6yeao, Chembl4078100, Azd 5153 [who-dd]
    Molecular Formula
    C25H33N7O3
    Molecular Weight
    479.6  g/mol
    InChI Key
    RSMYFSPOTCDHHJ-GOSISDBHSA-N
    FDA UNII
    C7C7U6YEAO
    Bivalent BRD4 Inhibitor AZD5153 is an orally bioavailable bivalent inhibitor of bromodomain-containing protein 4 (BRD4), with potential antineoplastic activity. Upon oral administration, the BRD4 inhibitor AZD5153 selectively binds to the acetylated lysine recognition motifs in two bromodomains in the BRD4 protein, thereby preventing the binding of BRD4 to acetylated lysines on histones. This disrupts chromatin remodeling and dysregulates expression of target genes, which leads to the downregulation of the expression of certain growth-promoting genes, induces apoptosis and inhibits the proliferation of BRD4-overexpressing tumor cells. BRD4, a member of the human bromodomain and extra-terminal (BET) family of proteins, is a transcriptional regulator that is overexpressed in certain tumor cells and plays an important role in cellular proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one
    2.1.2 InChI
    InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
    2.1.3 InChI Key
    RSMYFSPOTCDHHJ-GOSISDBHSA-N
    2.1.4 Canonical SMILES
    CC1C(=O)N(CCN1CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5OC)C=C4)C
    2.1.5 Isomeric SMILES
    C[C@@H]1C(=O)N(CCN1CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5OC)C=C4)C
    2.2 Other Identifiers
    2.2.1 UNII
    C7C7U6YEAO
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-(2-(4-(1-(3-methoxy-(1,2,4)triazolo(4,3-b)pyridazin-6-yl)-4-piperidyl)phenoxy)ethyl)-1,3-dimethylpiperazin-2-one

    2. Azd 5153

    3. Azd-5153

    4. Azd5153

    2.3.2 Depositor-Supplied Synonyms

    1. Azd-5153

    2. Azd5153

    3. 1869912-39-9

    4. C7c7u6yeao

    5. Chembl4078100

    6. Azd 5153 [who-dd]

    7. Azd 5153

    8. 1869912-39-9 (free Base)

    9. (r)-4-(2-(4-(1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl)phenoxy)ethyl)-1,3-dimethylpiperazin-2-one

    10. 2-piperazinone, 4-(2-(4-(1-(3-methoxy-1,2,4-triazolo(4,3-b)pyridazin-6-yl)-4-piperidinyl)phenoxy)ethyl)-1,3-dimethyl-, (3r)-

    11. Unii-c7c7u6yeao

    12. Schembl17477306

    13. Amy16812

    14. Bcp20057

    15. Ex-a1317

    16. Azd5153, 6-hydroxy-2-naphthoate

    17. Bdbm50260093

    18. Mfcd30530420

    19. Nsc797938

    20. Akos030627661

    21. Azd-5153, 6-hydroxy-2-naphthoate

    22. Zinc575441177

    23. Nsc-797938

    24. Ac-31599

    25. As-35242

    26. J3.544.368a

    27. Q27467599

    28. (3r)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one

    29. (3r)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one

    30. Xnh

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 479.6 g/mol
    Molecular Formula C25H33N7O3
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass479.26448794 g/mol
    Monoisotopic Mass479.26448794 g/mol
    Topological Polar Surface Area88.3 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity699
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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