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Chemistry

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Also known as: 211513-37-0, Jtt-705, Dalcetrapib (jtt-705, ro4607381), Ro4607381, Ro-4607381, Jtt 705

Molecular Formula

C₂₃H₃₅NO₂S

Molecular Weight

389.6 g/mol

InChI Key

YZQLWPMZQVHJED-UHFFFAOYSA-N

FDA UNII

3D050LIQ3H

Dalcetrapib is a cholesteryl ester transfer protein (CETP) inhibitor that can produce an increase in serum HDL-cholesterol levels and a decrease in serum LDL-cholesterol levels. Dalcetrapib is structurally dissimilar from other CETP inhibitors, including torcetrapib, and raises functional HDL by a different mechanism.

1 2D Structure

Dalcetrapib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate

2.1.2 InChI

InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)

2.1.3 InChI Key

YZQLWPMZQVHJED-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(CC)CC1(CCCCC1)C(=O)NC2=CC=CC=C2SC(=O)C(C)C

2.2 Other Identifiers

2.2.1 UNII

3D050LIQ3H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Jtt 705

2. Jtt-705

3. Jtt705

4. Ro-4607381

5. Ro4607381

6. S-(2-((1-(2-ethylbutyl)cyclohexane)carbonylamino)phenyl) 2-methylpropanethioate

2.3.2 Depositor-Supplied Synonyms

1. 211513-37-0

2. Jtt-705

3. Dalcetrapib (jtt-705, Ro4607381)

4. Ro4607381

5. Ro-4607381

6. Jtt 705

7. Jtt705

8. S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate

9. 2-methylpropanethioic Acid S-[2-[1-(2-ethylbutyl)cyclohexylcarboxamido]phenyl] Ester

10. 3d050liq3h

11. Chembl313006

12. S-(2-(1-(2-ethylbutyl)cyclohexanecarboxamido)phenyl) 2-methylpropanethioate

13. S-2-(1-(2-ethylbutyl)cyclohexanecarboxamido)phenyl 2-methylpropanethioate

14. S-[2-({[1-(2-ethylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2-methylpropanethioate

15. Thioisobutyric Acid S-(2-{[1-(2-ethyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) Ester

16. Rg-1658

17. Dalcetrapib [mi]

18. Dalcetrapib [inn]

19. Dalcetrapib (usan/inn)

20. Dalcetrapib [usan:inn]

21. Dalcetrapib [usan]

22. Dalcetrapib (jtt-705)

23. Unii-3d050liq3h

24. Dalcetrapib [who-dd]

25. Schembl528622

26. Chebi:95001

27. Dalcetrapib, >=97% (hplc)

28. Dtxsid70943475

29. Ex-a092

30. Bcpp000268

31. Hms3656f06

32. Amy21305

33. Zinc3976476

34. Bdbm50092197

35. Mfcd06407886

36. S2772

37. Dalcetrapib Pound Jtt-705 Pound(c)

38. Akos015966940

39. Bcp9000580

40. Ccg-264995

41. Cs-0916

42. Db12181

43. Pb12356

44. S-(2-(1-(2-ethylbutyl)cyclohexane-1-carboxamido)phenyl) 2-methylpropanethioate

45. Ncgc00386198-05

46. Ac-27462

47. As-55940

48. Hy-14950

49. Dalcetrapib (jtt-705; Ro-4607381)

50. Ft-0769704

51. Sw219843-1

52. A25148

53. D09708

54. J-510086

55. Q5210285

56. Brd-k18849474-001-01-0

57. Jtt-705;s-2-(2-ethylbutyl)-2-formamidocyclohexyl 2-methyl-2-phenylpropanethioate

58. S-[2-[1-(2-ethylbutyl)cyclohexanecarbonylamino]-phenyl] 2-methylthiopropionate

59. Propanethioic Acid, 2-methyl-, S-(2-(((1-(2-ethylbutyl)cyclohexyl)carbonyl)amino)phenyl) Ester

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₅NO₂S
Molecular Weight	389.6 g/mol
XLogP3	7.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	389.23885053 g/mol
Monoisotopic Mass	389.23885053 g/mol
Topological Polar Surface Area	71.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	481
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Lipoprotein deficiency

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.)

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