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    CERC-501

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Aticaprant, 1174130-61-0, Ly-2456302, Cerc-501, Ly2456302, Jspa0658
    Molecular Formula
    C26H27FN2O2
    Molecular Weight
    418.5  g/mol
    InChI Key
    ZHPMYDSXGRRERG-DEOSSOPVSA-N
    FDA UNII
    DE4G8X55F5
    Ly2456302 has been used in trials studying the health services research and basic science of Anxiety Disorders and Alcohol Dependence.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-[[(2S)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide
    2.1.2 InChI
    InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
    2.1.3 InChI Key
    ZHPMYDSXGRRERG-DEOSSOPVSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CC(=C1)C2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N)F)C
    2.1.5 Isomeric SMILES
    CC1=CC(=CC(=C1)[C@@H]2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N)F)C
    2.2 Other Identifiers
    2.2.1 UNII
    DE4G8X55F5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-fluoro4-(4-((2-(3,5-dimethylphenyl)pyrrolidin-1-yl)methyl)phenoxy)benzamide

    2. Aticaprant

    3. Cerc-501

    4. Jnj-67953964

    5. Ly2456302

    2.3.2 Depositor-Supplied Synonyms

    1. Aticaprant

    2. 1174130-61-0

    3. Ly-2456302

    4. Cerc-501

    5. Ly2456302

    6. Jspa0658

    7. Jspa-0658

    8. Aticaprant [usan]

    9. Jnj-67953964

    10. De4g8x55f5

    11. Chembl1921847

    12. (s)-4-(4-((2-(3,5-dimethylphenyl)pyrrolidin-1-yl)methyl)phenoxy)-3-fluorobenzamide

    13. Jnj-67953964-aaa

    14. 4-[4-[[(2s)-2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide

    15. Unii-de4g8x55f5

    16. Aticaprant [inn]

    17. Aticaprant (usan/inn)

    18. Cerc501

    19. Gtpl9194

    20. Schembl2638855

    21. Dtxsid90151777

    22. Ex-a2610

    23. Bdbm50358171

    24. Mfcd22572355

    25. Who 10582

    26. Zinc43206677

    27. Cs-6653

    28. Db12341

    29. Jnj67953964

    30. Ly-2456302cerc-501

    31. Ac-36176

    32. Cerc-501; Ly-2456302

    33. Hy-101718

    34. D11831

    35. Q18344482

    36. (s)-3-fluoro-4-(4-((2-(3,5-dimethylphenyl)pyrrolidin-1yl)methyl)-phenoxy)benzamide

    37. 4-[4-[[(2s)-2-(3,5-dimethylphenyl)-1-pyrrolidinyl]methyl]phenoxy]-3-fluorobenzamide

    2.4 Create Date
    2009-08-03
    3 Chemical and Physical Properties
    Molecular Weight 418.5 g/mol
    Molecular Formula C26H27FN2O2
    XLogP35
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass418.20565627 g/mol
    Monoisotopic Mass418.20565627 g/mol
    Topological Polar Surface Area55.6 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity584
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    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

    Narcotic Antagonists

    Agents inhibiting the effect of narcotics on the central nervous system. (See all compounds classified as Narcotic Antagonists.)

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