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    BMS 986115

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Bms-986115, 1584647-27-7, Notch inhibitor 1, Bms 986115, Lsk1l593uu, (2s,3r)-n'-[(3s)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
    Molecular Formula
    C26H25F7N4O3
    Molecular Weight
    574.5  g/mol
    InChI Key
    SRJNRAQUSAVENA-GSHUGGBRSA-N
    FDA UNII
    LSK1L593UU
    GS/pan-Notch Inhibitor AL102 is an orally bioavailable, gamma secretase (GS) and pan-Notch inhibitor, with potential antineoplastic activity. Upon administration, GS/pan-Notch inhibitor AL102 binds to GS and blocks the proteolytic cleavage and release of the Notch intracellular domain (NICD), which would normally follow ligand binding to the extracellular domain of the Notch receptor. This prevents both the subsequent translocation of NICD to the nucleus to form a transcription factor complex and the expression of Notch-regulated genes. This results in the induction of apoptosis and the inhibition of growth of tumor cells that overexpress Notch. Overexpression of the Notch signaling pathway plays an important role in tumor cell proliferation and survival. The integral membrane protein GS is a multi-subunit protease complex that cleaves single-pass transmembrane proteins, such as Notch receptors, at residues within their transmembrane domains and leads to their activation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R)-N'-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
    2.1.2 InChI
    InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1
    2.1.3 InChI Key
    SRJNRAQUSAVENA-GSHUGGBRSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(=CC=C1)C(=NC(C(=O)N2)NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)N)C3=CC(=CC=C3)F
    2.1.5 Isomeric SMILES
    CC1=C2C(=CC=C1)C(=N[C@@H](C(=O)N2)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC(=CC=C3)F
    2.2 Other Identifiers
    2.2.1 UNII
    LSK1L593UU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2r,3s)-n-((3s)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1h-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide

    2. Bms-986115

    3. Butanediamide, N1-((3s)-5-(3-fluorophenyl)-2,3-dihydro-9-methyl-2-oxo-1h-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)-, (2r,3s)-

    2.3.2 Depositor-Supplied Synonyms

    1. Bms-986115

    2. 1584647-27-7

    3. Notch Inhibitor 1

    4. Bms 986115

    5. Lsk1l593uu

    6. (2s,3r)-n'-[(3s)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

    7. Chembl3911164

    8. Schembl15608290

    9. Bms986115

    10. Nsc836050

    11. Bms 986115 [who-dd]

    12. Db13126

    13. Nsc-836050

    14. (2r,3s)-n-((3s)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1h-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide

    15. Hy-12860

    16. Cs-0012731

    17. P14960

    18. Us9273014, 1

    19. Q27283163

    20. (2r,3s)-n1-((s)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide

    21. Butanediamide, N1-((3s)-5-(3-fluorophenyl)-2,3-dihydro-9-methyl-2-oxo-1h-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)-, (2r,3s)-

    2.4 Create Date
    2014-04-07
    3 Chemical and Physical Properties
    Molecular Weight 574.5 g/mol
    Molecular Formula C26H25F7N4O3
    XLogP34.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count9
    Exact Mass574.18148781 g/mol
    Monoisotopic Mass574.18148781 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity956
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Gamma Secretase Inhibitors and Modulators

    Agents that suppress GAMMA-SECRETASE by inhibiting or modulating its activities. Targeted enzymatic activities include its involvement in accumulation of toxic AMYLOID BETA-PEPTIDES (e.g., Aβ42) in ALZHEIMER DISEASE and activation of NOTCH RECEPTOR mediated SIGNAL PATHWAYS in certain cancer types. (See all compounds classified as Gamma Secretase Inhibitors and Modulators.)