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    Torcetrapib

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 262352-17-0, Cp-529414, Cp 529414, Cp-529,414, (2r,4s)-4-((3,5-bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2h-quinoline-1-carboxylic acid ethyl ester, Chembl479527
    Molecular Formula
    C26H25F9N2O4
    Molecular Weight
    600.5  g/mol
    InChI Key
    CMSGWTNRGKRWGS-NQIIRXRSSA-N
    FDA UNII
    4N4457MV2U
    Torcetrapib is a cholesteryl ester transfer protein (CETP) inhibitor that reduces the heterotypic transfer of cholesteryl ester from HDL to LDL and/or VLDL. Torcetrapib failed in phase III trials due to excess deaths.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
    2.1.2 InChI
    InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
    2.1.3 InChI Key
    CMSGWTNRGKRWGS-NQIIRXRSSA-N
    2.1.4 Canonical SMILES
    CCC1CC(C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
    2.1.5 Isomeric SMILES
    CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    4N4457MV2U
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cp 529,414

    2. Cp 529414

    3. Cp-529,414

    4. Cp-529414

    5. Cp529,414

    6. Cp529414

    2.3.2 Depositor-Supplied Synonyms

    1. 262352-17-0

    2. Cp-529414

    3. Cp 529414

    4. Cp-529,414

    5. (2r,4s)-4-((3,5-bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2h-quinoline-1-carboxylic Acid Ethyl Ester

    6. Chembl479527

    7. Ethyl (2r,4s)-4-((3,5-bis(trifluoromethyl)benzyl)(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h)-carboxylate

    8. Ethyl (2r,4s)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2h-quinoline-1-carboxylate

    9. Ethyl (2r,4s)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h)-carboxylate

    10. Chebi:49203

    11. 4n4457mv2u

    12. Torcetrapib [usan]

    13. 1(2h)-quinolinecarboxylic Acid, 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, Ethyl Ester, (2r,4s)-

    14. (2r,4s)-ethyl 4-((3,5-bis(trifluoromethyl)benzyl)(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h)-carboxylate

    15. (2r,4s)-rel-ethyl 4-((3,5-bis(trifluoromethyl)benzyl)(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h)-carboxylate

    16. 262350-59-4

    17. Torcetrapib (usan/inn)

    18. Torcetrapib [usan:inn]

    19. Unii-4n4457mv2u

    20. Torcetrapib [mi]

    21. Torcetrapib [inn]

    22. Torcetrapib [mart.]

    23. Schembl49081

    24. Torcetrapib [who-dd]

    25. Mls006010664

    26. Torcetrapib (cp-529414)

    27. Torcetrapib, >=98% (hplc)

    28. Dtxsid20180873

    29. Ex-a081

    30. Amy24146

    31. Zinc8214714

    32. Bdbm50312718

    33. Mfcd09260777

    34. S2792

    35. Akos024458018

    36. Ccg-270197

    37. Cs-3497

    38. Db06281

    39. Ncgc00346703-01

    40. Ncgc00346703-03

    41. 1(2h)-quinolinecarboxylic Acid, 4-(((3,5-bis(trifluoromethyl)phenyl)methyl) (methoxycarbonyl)amino)-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, Ethyl Ester, (2r,4s)-

    42. Ac-35371

    43. As-16356

    44. Ethyl (2r,4s)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonyl-amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2h-quinoline-1-carboxylate

    45. Hy-12089

    46. Smr004701649

    47. D06195

    48. A818334

    49. Sr-01000944945

    50. Q7825530

    51. Sr-01000944945-1

    52. W-202112

    53. Brd-k55675242-001-03-0

    54. (2r, 4s)-4-[(3,5-bis-trifluoromethyl-benzyl)-methoxycarbonyl-amino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2h-quinoline-1-carboxylic Acid Ethyl Ester

    55. (2r,4s)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylic Acid Ethyl Ester

    56. (2r,4s)-4-{[3,5-bis(trifluoromethyl)benzyl](methoxycarbonyl)amino}-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2h

    57. 0rp

    58. 1(2h)-quinolinecarboxylic Acid, 4-(((3,5-bis(trifluoromethyl)phenyl)methyl) (methoxycarbonyl)amino)-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, Ethyl Ester, (2r,4s)-

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 600.5 g/mol
    Molecular Formula C26H25F9N2O4
    XLogP37
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count7
    Exact Mass600.16706074 g/mol
    Monoisotopic Mass600.16706074 g/mol
    Topological Polar Surface Area59.1 Ų
    Heavy Atom Count41
    Formal Charge0
    Complexity889
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in peripheral vascular disease and hyperlipidemia.

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Anticholesteremic Agents

    Substances used to lower plasma cholesterol levels. (See all compounds classified as Anticholesteremic Agents.)

    5.2 Mechanism of Action

    Torcetrapib is an inhibitor of cholesteryl ester-transfer protein (CETP) that increases high-density lipoprotein (HDL) cholesterol levels. The drug increases HDL-cholesterol and apolipoprotein A-I levels and decreases LDL-cholesterol and apolipoprotein B levels. The effect is showed in monotherapy and when administered in combination with statins.