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    Inobrodib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Ccs-1477, 2222941-37-7, Inobrodib [inn], Inobrodib [usan], Ccs1477, Bw5qa5gew7
    Molecular Formula
    C30H32F2N4O3
    Molecular Weight
    534.6  g/mol
    InChI Key
    SKDNDJWEBPQKCS-RIQBOWGZSA-N
    FDA UNII
    BW5QA5GEW7
    Inobrodib is an orally bioavailable, small molecule inhibitor of the highly conserved bromodomains of the histone acetyltransferase (HAT) paralogs, p300 (E1A-associated protein p300; p300 HAT) and CREB binding protein (CBP), with potential antineoplastic activity. Upon oral administration, inobrodib selectively and reversibly binds to the bromodomains of p300 and CBP. This disrupts the acetylation of histones and other proteins and prevents the co-activation of key transcription factors that contribute to tumor progression including the androgen receptor (AR), androgen receptor splice variants (AR-SV), hypoxia-inducible factor 1-alpha (HIF-1-alpha) and Myc proto-oncogene protein (c-Myc). The HAT paralogs p300 and CBP are key transcriptional co-activators that are essential for a multitude of cellular processes and are implicated in the progression and therapeutic resistance of certain cancers.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
    2.1.2 InChI
    InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20?,22?,27-/m0/s1
    2.1.3 InChI Key
    SKDNDJWEBPQKCS-RIQBOWGZSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)C4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC
    2.1.5 Isomeric SMILES
    CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)[C@@H]4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC
    2.2 Other Identifiers
    2.2.1 UNII
    BW5QA5GEW7
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (6s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one

    2. Ccs-1477

    3. Ccs1477

    2.3.2 Depositor-Supplied Synonyms

    1. Ccs-1477

    2. 2222941-37-7

    3. Inobrodib [inn]

    4. Inobrodib [usan]

    5. Ccs1477

    6. Bw5qa5gew7

    7. Cbp-in-1

    8. P300/cbp Bromodomain Inhibitor Ccs1477

    9. (s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-((1r,4s)-4-methoxycyclohexyl)-1h-benzo[d]imidazol-2-yl)piperidin-2-one

    10. (s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-(trans-4-methoxycyclohexyl)-1h-benzo[d]imidazol-2-yl)piperidin-2-one

    11. (6s)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one

    12. (s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-((1r,4s)-4-methoxycyclohexyl)-1h-benzo(d)imidazol-2-yl)piperidin-2-one

    13. 2-piperidinone, 1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-4-isoxazolyl)-1-(trans-4-methoxycyclohexyl)-1h-benzimidazol-2-yl)-, (6s)-

    14. 2-piperidinone, 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-4-isoxazolyl)-1-(trans-4-methoxycyclohexyl)-1h-benzimidazol-2-yl]-, (6s)-

    15. Ccs1477; Inobrodib

    16. Unii-bw5qa5gew7

    17. Chembl4785363

    18. Schembl20094038

    19. Schembl21515367

    20. Schembl22134021

    21. Schembl23433835

    22. Ccs-1477 [who-dd]

    23. Ex-a3687

    24. Nsc818619

    25. S9667

    26. Who 11833

    27. Ccs-1477 (cbp-in-1)

    28. Nsc-818619

    29. Hy-111784

    30. Cs-0091862

    31. A930140

    32. (6s)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one

    33. (6s)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(trans-4-methoxycyclohexyl)-1h-benzimidazol-2-yl]piperidin-2-one

    34. (s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-(4-methoxycyclohexyl)-1h-benzo[d]imidazol-2-yl)piperidin-2-one

    35. Jhl

    2.4 Create Date
    2018-06-23
    3 Chemical and Physical Properties
    Molecular Weight 534.6 g/mol
    Molecular Formula C30H32F2N4O3
    XLogP34.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass534.24424722 g/mol
    Monoisotopic Mass534.24424722 g/mol
    Topological Polar Surface Area73.4 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity860
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1