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    TRC253

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    2D Structure
    Also known as: Trc253, 2110426-27-0, Gng9gq9y27, Trc-253 [who-dd], Trc-253, Jnj-63576253 (free base)
    Molecular Formula
    C23H21F3N6O2S
    Molecular Weight
    502.5  g/mol
    InChI Key
    OUEHJEYKNYQVRC-UHFFFAOYSA-N
    FDA UNII
    GNG9GQ9Y27
    Androgen Receptor Antagonist TRC253 is an orally bioavailable androgen receptor (AR) antagonist, with potential antineoplastic activity. Upon oral administration, AR antagonist TRC253 specifically binds to both wild-type and certain mutant forms of AR, thereby preventing androgen-induced receptor activation and facilitating the formation of inactive complexes that cannot translocate to the nucleus. This prevents binding to and transcription of AR-responsive genes, inhibits the expression of genes that regulate prostate cancer cell proliferation, and may lead to an inhibition of growth of tumor cells in which AR is overexpressed and/or mutated. AR is often overexpressed and/or mutated in prostate cancers and plays a key role in proliferation, survival and chemoresistance of tumor cells.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[8-oxo-5-(6-piperidin-4-yloxypyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
    2.1.2 InChI
    InChI=1S/C23H21F3N6O2S/c24-23(25,26)17-10-15(13-29-18(17)11-27)31-20(33)22(6-1-7-22)32(21(31)35)14-2-3-19(30-12-14)34-16-4-8-28-9-5-16/h2-3,10,12-13,16,28H,1,4-9H2
    2.1.3 InChI Key
    OUEHJEYKNYQVRC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC2(C1)C(=O)N(C(=S)N2C3=CN=C(C=C3)OC4CCNCC4)C5=CC(=C(N=C5)C#N)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    GNG9GQ9Y27
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Trc253

    2. 2110426-27-0

    3. Gng9gq9y27

    4. Trc-253 [who-dd]

    5. Trc-253

    6. Jnj-63576253 (free Base)

    7. Jnj63576253 Hcl

    8. 5-[8-oxo-5-(6-piperidin-4-yloxypyridin-3-yl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

    9. Unii-gng9gq9y27

    10. Chembl4858811

    11. Schembl19128768

    12. Bdbm493530

    13. Ex-a1808

    14. Nsc831271

    15. Akos037652172

    16. Nsc-831271

    17. Us10981926, Cpd No. 43

    18. Ac-36765

    19. Hy-115282

    20. Cs-0034880

    21. 5-[5-oxo-8-[6-(4-piperidyloxy)- 3-pyridyl]-7-thioxo-6,8- Diazaspiro[3.4]octan-6-yl]-3- (trifluoromethyl)pyridine-2- Carbonitrile

    2.4 Create Date
    2017-10-07
    3 Chemical and Physical Properties
    Molecular Weight 502.5 g/mol
    Molecular Formula C23H21F3N6O2S
    XLogP33
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count4
    Exact Mass502.13987959 g/mol
    Monoisotopic Mass502.13987959 g/mol
    Topological Polar Surface Area127 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity884
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1