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    Onapristone

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 96346-61-1, Onapristone [inn], Zk-98299, Zk-299, Zk98299, H6h7g23o3n
    Molecular Formula
    C29H39NO3
    Molecular Weight
    449.6  g/mol
    InChI Key
    IEXUMDBQLIVNHZ-YOUGDJEHSA-N
    FDA UNII
    H6H7G23O3N
    Onapristone is an orally bioavailable progesterone receptor (PR) antagonist, with potential antineoplastic activity. Upon oral administration, onapristone binds to the PR and inhibits both PR activation and the associated expression of PR-responsive genes. This may inhibit PR-mediated proliferative effects in cancer cells overexpressing PR. In addition, onapristone may downregulate cancer stem cell mobilization and block immune evasion. PR is expressed on certain cancer cell types and plays a key role in tumor cell proliferation and survival.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
    2.1.3 InChI Key
    IEXUMDBQLIVNHZ-YOUGDJEHSA-N
    2.1.4 Canonical SMILES
    CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(CCCO)O)C5=CC=C(C=C5)N(C)C
    2.1.5 Isomeric SMILES
    C[C@@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(CCCO)O)C5=CC=C(C=C5)N(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    H6H7G23O3N
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 11 Beta-(4-dimethylaminophenyl)-17 Alpha-hydroxy-17 Beta-(3-hydroxypropyl)-13 Alpha-methyl-4,9-gonadien-3-one

    2. Zk 299

    3. Zk 98.299

    4. Zk 98299

    5. Zk-299

    6. Zk-98299

    2.3.2 Depositor-Supplied Synonyms

    1. 96346-61-1

    2. Onapristone [inn]

    3. Zk-98299

    4. Zk-299

    5. Zk98299

    6. H6h7g23o3n

    7. Zk299

    8. Onapristone (inn)

    9. Onapristonum [latin]

    10. Onapristona [spanish]

    11. Onapristona

    12. Onapristonum

    13. Zk 299

    14. (8s,11r,13r,14s,17s)-11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-3-one

    15. Ccris 6530

    16. Zk 98299

    17. Unii-h6h7g23o3n

    18. Zk 98.299

    19. Xe 299

    20. Onapristone [mi]

    21. Schembl8740

    22. Onapristone [who-dd]

    23. Gtpl2882

    24. Tetrafluoroethylene Dimethylamine

    25. Chembl1908373

    26. Dtxsid90242210

    27. Ivv-1001

    28. Zinc3831947

    29. Bdbm50366558

    30. Nsc792824

    31. Akos025311420

    32. Db12637

    33. Nsc-792824

    34. (8s,11r,13r,14s,17s)-11-(4-dimethylaminophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

    35. 11beta-(p-(dimethylamino)phenyl)-17alpha-hydroxy-17-(3-hydroxypropyl)-13alpha-estra-4,9-dien-3-one

    36. Bo161274

    37. Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(3-hydroxypropyl)-, (11-beta,13-alpha,17-alpha)-

    38. Hy-106389

    39. Cs-0025702

    40. D09571

    41. Q27088181

    42. (8s,11r,13r,14s,17s)-11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-6,7,8,11,12,13,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3(2h)-one

    43. (8s,11r,13r,14s,17s)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

    44. 11.beta.-(p-(dimethylamino)phenyl)-17.alpha.-hydroxy-17-(3-hydroxypropyl)-13.alpha.-estra-4,9-dien-3-one

    45. Estra-4,9-dien-3-one, 11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-, (11.beta.,13.alpha.,17.alpha.)-

    46. Estra-4,9-dien-3-one,11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-,(11b,13a,17a)-

    2.4 Create Date
    2005-12-16
    3 Chemical and Physical Properties
    Molecular Weight 449.6 g/mol
    Molecular Formula C29H39NO3
    XLogP33.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass449.29299411 g/mol
    Monoisotopic Mass449.29299411 g/mol
    Topological Polar Surface Area60.8 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity836
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    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

    Fertility Agents, Female

    Compounds which increase the capacity to conceive in females. (See all compounds classified as Fertility Agents, Female.)

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Hormone Antagonists

    Chemical substances which inhibit the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. (See all compounds classified as Hormone Antagonists.)