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    Cenicriviroc

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 114,314Xls

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    2D Structure
    Also known as: Tbr-652, 497223-25-3, Tak-652, Tbr652, Tbr 652, 15c116ua4y
    Molecular Formula
    C41H52N4O4S
    Molecular Weight
    696.9  g/mol
    InChI Key
    PNDKCRDVVKJPKG-WHERJAGFSA-N
    FDA UNII
    15C116UA4Y
    Cenicriviroc is an orally bioavailable, dual inhibitor of human C-C chemokine receptor types 2 (CCR2; CD192) and 5 (CCR5; CD195), with potential immunomodulating, anti-inflammatory and antiviral activities. Upon oral administration, cenicriviroc specifically binds to and prevents the activation of both CCR2 and CCR5. This inhibits the activation of CCR2/CCR5-mediated signal transduction pathways and may inhibit inflammatory processes. The G-protein coupled chemokine receptors CCR2 and CCR5 are expressed on the surface of monocytes and macrophages and stimulate their migration and infiltration; they play key roles in inflammation and autoimmune diseases. In addition, cenicriviroc inhibits human immunodeficiency virus (HIV)-1 entry via CCR5 coreceptor interaction.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
    2.1.2 InChI
    InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
    2.1.3 InChI Key
    PNDKCRDVVKJPKG-WHERJAGFSA-N
    2.1.4 Canonical SMILES
    CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C
    2.1.5 Isomeric SMILES
    CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    15C116UA4Y
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (-)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-propyl-1h-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide

    2. 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-n-(4-((s)-((1-propyl-1h-imidazol-5-yl)methyl)sulfinyl)phenyl)-1-benzazocine-5-carboxamide

    3. Tak 652

    4. Tak-652

    5. Tbr 652

    6. Tbr-652

    7. Tbr652

    2.3.2 Depositor-Supplied Synonyms

    1. Tbr-652

    2. 497223-25-3

    3. Tak-652

    4. Tbr652

    5. Tbr 652

    6. 15c116ua4y

    7. 497223-25-3 (free Base)

    8. (-)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-propyl-1h-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide

    9. (s,e)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-propyl-1h-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydrobenzo[b]azocine-5-carboxamide

    10. Cvc

    11. Tak 652

    12. Tak652

    13. Cenicrivirocum

    14. Cenicriviroc [inn]

    15. Cenicriviroc (usan/inn)

    16. Cenicriviroc [usan:inn]

    17. Cenicriviroc [usan]

    18. Cenicriviroc [who-dd]

    19. Unii-15c116ua4y

    20. Schembl3157748

    21. Schembl3157768

    22. Chembl2110727

    23. Tbr-652tak-652

    24. Chebi:149636

    25. (5e)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-n-[4-[(s)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2h-1-benzazocine-5-carboxamide

    26. Amy12051

    27. Ex-a1608

    28. Tak-652; Tbr-652

    29. Bdbm50306033

    30. Bdbm50422828

    31. Mfcd28502076

    32. S8512

    33. Cs-6148

    34. Db11758

    35. 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-n-(4-((s)-((1-propyl-1h-imidazol-5-yl)methyl)sulfinyl)phenyl)-1-benzazocine-5-carboxamide

    36. Ac-31368

    37. As-35184

    38. Bc179068

    39. Hy-14882

    40. D09878

    41. Q5058846

    42. (5e)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-n-(4-{(s)-[(1-propyl-1h-imidazol-5-yl)methyl]sulfinyl}phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide

    43. (5e)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-n-[4-[(s)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2h-1-benzazocine-5-carboxamide

    44. (s)-8-(4-(2-butoxyethoxy)phenyl)-1-(2-methylpropyl)-n-(4-(((1-propyl-1h-imidazol-5- Yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide

    45. 1-benzazocine-5-carboxamide, 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2- Methylpropyl)-n-(4-((s)-((1-propyl-1h-imidazol-5-yl)methyl)sulfinyl)phenyl)-

    46. 1-benzazocine-5-carboxamide, 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-n-(4-((s)-((1-propyl-1h-imidazol-5-yl)methyl)sulfinyl)phenyl)-

    47. 1-benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-n-[4-[[(1-propyl-1h-imidazol-5-yl)methyl]sulfinyl]phenyl]-, (5e)-

    48. 8-(4-(2-(butoxy)ethoxy)phenyl)-1-(2-methylpropyl)-n-(4-((s)-((1-propyl-1h-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 696.9 g/mol
    Molecular Formula C41H52N4O4S
    XLogP37.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count17
    Exact Mass696.37092733 g/mol
    Monoisotopic Mass696.37092733 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count50
    Formal Charge0
    Complexity1060
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of non-alcoholic steatohepatitis (NASH)

    5 Pharmacology and Biochemistry
    5.1 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.)