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Chemistry

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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

Cenicriviroc

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 Formula	C₄₁H₅₂N₄O₄S
Molecular Weight	696.9 g/mol
XLogP3	7.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	17
Exact Mass	696.37092733 g/mol
Monoisotopic Mass	696.37092733 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)

Drugs in Development

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