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    Ancriviroc

    INTERMEDIATES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Chembl336672, Sch-351125, [4-[4-[(e)-c-(4-bromophenyl)-n-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone, Schering c, [3h]ancriviroc, Gtpl802
    Molecular Formula
    C28H37BrN4O3
    Molecular Weight
    557.5  g/mol
    InChI Key
    ZGDKVKUWTCGYOA-BXVZCJGGSA-N
    Ancriviroc is a C-C Chemokine Receptor Type 5 (CCR5) antagonist with activity against the human immunodeficiency virus, HIV-1. Ancriviroc is an orally bioavailable small molecule inhibitor of HIV-1 entry via CCR5 coreceptor interaction.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone
    2.1.2 InChI
    InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26-
    2.1.3 InChI Key
    ZGDKVKUWTCGYOA-BXVZCJGGSA-N
    2.1.4 Canonical SMILES
    CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)C4=CC=C(C=C4)Br
    2.1.5 Isomeric SMILES
    CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)/C4=CC=C(C=C4)Br
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4-((4-bromophenyl)-(ethoxyimino)methyl)-1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl-1,4'-bipiperidine N-oxide

    2. Sch 351125

    3. Sch-351125

    4. Sch351125

    2.2.2 Depositor-Supplied Synonyms

    1. Chembl336672

    2. Sch-351125

    3. [4-[4-[(e)-c-(4-bromophenyl)-n-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone

    4. Schering C

    5. [3h]ancriviroc

    6. Gtpl802

    7. Gtpl804

    8. Schembl2939135

    9. Chebi:177442

    10. [3h]sch-351125

    11. [3h]sch 351125

    12. L000937

    13. Q27074462

    14. 3-[(4-{4-[(1z)-(4-bromophenyl)(ethoxyimino)methyl]piperidin-1-yl}-4-methylpiperidin-1-yl)carbonyl]-2,4-dimethylpyridin-1-ium-1-olate

    2.3 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 557.5 g/mol
    Molecular Formula C28H37BrN4O3
    XLogP34.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass556.20490 g/mol
    Monoisotopic Mass556.20490 g/mol
    Topological Polar Surface Area70.6 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity756
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    CCR5 Receptor Antagonists

    Compounds and drugs that inhibit or block the activity of CCR5 RECEPTORS. (See all compounds classified as CCR5 Receptor Antagonists.)