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    Atamestane

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 96301-34-7, Atamestane [inn], 1-methylandrosta-1,4-diene-3,17-dione, Sh-489, 62ga3k28b6, Atamestanum [latin]
    Molecular Formula
    C20H26O2
    Molecular Weight
    298.4  g/mol
    InChI Key
    PEPMWUSGRKINHX-TXTPUJOMSA-N
    FDA UNII
    62GA3K28B6
    Atamestane is a synthetic steroidal substance with antineoplastic activity. Atamestane binds irreversibly to and inhibits the enzyme aromatase, thereby blocking the conversion of cholesterol to pregnenolone and the peripheral aromatization of androgenic precursors into estrogens. (NCI04)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
    2.1.2 InChI
    InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1
    2.1.3 InChI Key
    PEPMWUSGRKINHX-TXTPUJOMSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4=O)C)C
    2.1.5 Isomeric SMILES
    CC1=CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    62GA3K28B6
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-methyl-1,4-androstadiene-3,17-dione

    2. Sh 489

    3. Sh-489

    4. Sh489

    2.3.2 Depositor-Supplied Synonyms

    1. 96301-34-7

    2. Atamestane [inn]

    3. 1-methylandrosta-1,4-diene-3,17-dione

    4. Sh-489

    5. 62ga3k28b6

    6. Atamestanum [latin]

    7. Atamestano [spanish]

    8. Atamestano

    9. Atamestanum

    10. (8r,9s,10s,13s,14s)-1,10,13-trimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3h-cyclopenta[a]phenanthrene-3,17(6h)-dione

    11. Ccris 6528

    12. Unii-62ga3k28b6

    13. Biomed-777

    14. 1-methyl-1,4-androstadiene-3,17-dione

    15. Androsta-1,4-diene-3,17-dione, 1-methyl-

    16. Atamestane [who-dd]

    17. Schembl59128

    18. Chembl2105987

    19. Dtxsid30869268

    20. Zinc4214890

    21. Db12194

    22. (8r,9s,10s,13s,14s)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-dione

    23. 1-methyl-androsta-1,4-diene-3,17-dione

    24. 1-methyl-androsta-1,4 -diene-3,17-dione

    25. Q4812727

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 298.4 g/mol
    Molecular Formula C20H26O2
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass298.193280068 g/mol
    Monoisotopic Mass298.193280068 g/mol
    Topological Polar Surface Area34.1 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity626
    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

    Enzyme Inhibitors

    Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)