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    Milademetan

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1398568-47-2, Ds-3032, Mdm2 inhibitor ds-3032, R3i80tln7s, Ds-3032b, 2,6-anhydro-5-((((3'r,4's,5'r)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'',2''-dihydro-4,4-dimethyl-2''-oxodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-(3h)indol)-5'-yl)carbonyl)amino)-3,4,5-trideoxy-l-erythro-hexonamide
    Molecular Formula
    C30H34Cl2FN5O4
    Molecular Weight
    618.5  g/mol
    InChI Key
    RYAYYVTWKAOAJF-QISPRATLSA-N
    FDA UNII
    R3I80TLN7S
    Milademetan is an orally available MDM2 (murine double minute 2) antagonist with potential antineoplastic activity. Upon oral administration, milademetan binds to, and prevents the binding of MDM2 protein to the transcriptional activation domain of the tumor suppressor protein p53. By preventing this MDM2-p53 interaction, the proteasome-mediated enzymatic degradation of p53 is inhibited and the transcriptional activity of p53 is restored. This results in the restoration of p53 signaling and leads to the p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger protein and a negative regulator of the p53 pathway, is overexpressed in cancer cells; it has been implicated in cancer cell proliferation and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 InChI
    InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1
    2.1.2 InChI Key
    RYAYYVTWKAOAJF-QISPRATLSA-N
    2.1.3 Canonical SMILES
    CC1(CCC2(CC1)C3(C(C(N2)C(=O)NC4CCC(OC4)C(=O)N)C5=C(C(=NC=C5)Cl)F)C6=C(C=C(C=C6)Cl)NC3=O)C
    2.1.4 Isomeric SMILES
    CC1(CCC2(CC1)[C@@]3([C@H]([C@@H](N2)C(=O)N[C@@H]4CC[C@H](OC4)C(=O)N)C5=C(C(=NC=C5)Cl)F)C6=C(C=C(C=C6)Cl)NC3=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    R3I80TLN7S
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (3'r,4's,5'r)-n-((3r,6s)-6-carbamoyltetrahydro-2h-pyran-3-yl)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-indole)-5'-carboxamide

    2. Rolontis

    3. Spi-2012

    2.3.2 Depositor-Supplied Synonyms

    1. 1398568-47-2

    2. Ds-3032

    3. Mdm2 Inhibitor Ds-3032

    4. R3i80tln7s

    5. Ds-3032b

    6. 2,6-anhydro-5-((((3'r,4's,5'r)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'',2''-dihydro-4,4-dimethyl-2''-oxodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-(3h)indol)-5'-yl)carbonyl)amino)-3,4,5-trideoxy-l-erythro-hexonamide

    7. L-erythro-hexonamide, 2,6-anhydro-5-((((3'r,4's,5'r)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'',2''-dihydro-4,4-dimethyl-2''-oxodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-(3h)indol)-5'-yl)carbonyl)amino)-3,4,5-trideoxy-

    8. Milademetan [inn]

    9. Unii-r3i80tln7s

    10. Milademetan [who-dd]

    11. Chembl4292264

    12. Schembl12527208

    13. Ex-a6155

    14. Yfc56847

    15. Bdbm50467678

    16. Ds3032

    17. Nsc800893

    18. Db15257

    19. Nsc-800893

    20. Hy-101266

    21. Cs-0021065

    22. Q27896170

    23. (3'r,4's,5'r)-n-((3r,6s)-6-carbamoyltetrahydro-2h-pyran-3-yl)-6''-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro(cyclohexane-1,2'-pyrrolidine-3',3''-indole)-5'-carboxamide

    24. (3'r,4's,5'r)-n-[(3r,6s)-6-carbamoyltetrahydro-2h-pyran-3-yl]-6''-chloro-4'-(2-chloro-3-fluoropyridin-4-yl)-4,4-dimethyl-2''-oxo-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-5'-carboxamide

    2.4 Create Date
    2014-03-24
    3 Chemical and Physical Properties
    Molecular Weight 618.5 g/mol
    Molecular Formula C30H34Cl2FN5O4
    XLogP33.4
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass617.1971881 g/mol
    Monoisotopic Mass617.1971881 g/mol
    Topological Polar Surface Area135 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity1090
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1