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    AD101

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 52Xls

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    2D Structure
    Also known as: Chembl113436, (2,4-dimethylpyridin-3-yl)(4-methyl-4-((s)-3-methyl-4-((s)-1-(4-(trifluoromethyl)phenyl)ethyl)piperazin-1-yl)piperidin-1-yl)methanone, 306293-36-7, Sch 350581, Schembl4453513, Ad101
    Molecular Formula
    C28H37F3N4O
    Molecular Weight
    502.6  g/mol
    InChI Key
    DTKUANPECHGGBY-UNMCSNQZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2,4-dimethylpyridin-3-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
    2.1.2 InChI
    InChI=1S/C28H37F3N4O/c1-19-10-13-32-21(3)25(19)26(36)33-14-11-27(5,12-15-33)34-16-17-35(20(2)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3/t20-,22-/m0/s1
    2.1.3 InChI Key
    DTKUANPECHGGBY-UNMCSNQZSA-N
    2.1.4 Canonical SMILES
    CC1CN(CCN1C(C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CN=C4C)C)C
    2.1.5 Isomeric SMILES
    C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CN=C4C)C)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ad 101

    2. Ad-101

    3. Ad101 Cpd

    4. Sch 350581

    5. Sch 350581 Dihydrochloride

    6. Sch-350581

    7. Sch350581

    2.2.2 Depositor-Supplied Synonyms

    1. Chembl113436

    2. (2,4-dimethylpyridin-3-yl)(4-methyl-4-((s)-3-methyl-4-((s)-1-(4-(trifluoromethyl)phenyl)ethyl)piperazin-1-yl)piperidin-1-yl)methanone

    3. 306293-36-7

    4. Sch 350581

    5. Schembl4453513

    6. Ad101

    7. Ad-101

    8. Bdbm50104946

    9. (2,4-dimethylpyridin-3-yl)-[4-methyl-4-[(3s)-3-methyl-4-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

    10. (2,4-dimethyl-3-pyridyl)-[4-methyl-4-[(3s)-3-methyl-4-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone

    11. (2,4-dimethyl-pyridin-3-yl)-(4-methyl-4-{(s)-3-methyl-4-[(s)-1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone

    12. Piperazine, 4-[1-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4-methyl-4-piperidinyl]-2-methyl-1-[(1s)-1-[4-(trifluoromethyl)phenyl]ethyl]-, (2s)-

    2.3 Create Date
    2005-08-01
    3 Chemical and Physical Properties
    Molecular Weight 502.6 g/mol
    Molecular Formula C28H37F3N4O
    XLogP34.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass502.29194630 g/mol
    Monoisotopic Mass502.29194630 g/mol
    Topological Polar Surface Area39.7 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity746
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    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

    CCR5 Receptor Antagonists

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

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