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Vicriviroc

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Synopsis

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Chemistry

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Also known as: Sch-d, 306296-47-9, Sch-417690, Vicriviroc [inn], Sch 417690, Sch-d690

Molecular Formula

C₂₈H₃₈F₃N₅O₂

Molecular Weight

533.6 g/mol

InChI Key

CNPVJJQCETWNEU-CYFREDJKSA-N

FDA UNII

TL515DW4QS

Vicriviroc is a piperazine-based CCR5 receptor antagonist with activity against human immunodeficiency virus. Vicriviroc is designed to bind to CCR5 and inhibit the entry of HIV into CD4 cells.

1 2D Structure

Vicriviroc

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

2.1.2 InChI

InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1

2.1.3 InChI Key

CNPVJJQCETWNEU-CYFREDJKSA-N

2.1.4 Canonical SMILES

CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C

2.1.5 Isomeric SMILES

C[C@H]1CN(CCN1[C@@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C

2.2 Other Identifiers

2.2.1 UNII

TL515DW4QS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-((4,6-dimethyl-5-pyrimidinyl)carbonyl)-4-(4-(2-methoxy-4-(trifluoromethyl)phenyl)ethyl-3-methyl-1-piperazinyl)-4-methylpiperidine

2. Sch 417690

3. Sch-417690

4. Sch417690

2.3.2 Depositor-Supplied Synonyms

1. Sch-d

2. 306296-47-9

3. Sch-417690

4. Vicriviroc [inn]

5. Sch 417690

6. Sch-d690

7. (4,6-dimethylpyrimidin-5-yl)-[4-[(3s)-4-[(1r)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

8. Mk-7690

9. Tl515dw4qs

10. Chembl82301

11. Sch-417690 Free Base

12. Mk-4176

13. Sch417690

14. Sch-d Compound

15. Schd

16. (4,6-dimethylpyrimidin-5-yl)(4-((s)-4-((r)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)-4-methylpiperidin-1-yl)methanone

17. (4,6-dimethylpyrimidin-5-yl)-[4-[(3s)-4-[(1r)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-4-methyl-1-piperidyl]methanone

18. Vcv

19. Sch-d (old Rn)

20. Pro 140 & Vicrivirac

21. Unii-tl515dw4qs

22. Vicriviroc (sch-417690)

23. Sch-ds

24. Starbld0032646

25. Vicriviroc [mi]

26. Ncgc00182549-01

27. Vicriviroc [who-dd]

28. Mk-4176 Intravaginal Ring

29. Gtpl807

30. 1-((4,6-dimethyl-5-pyrimidinyl)carbonyl)-4-(4-(2-methoxy-4-(trifluoromethyl)phenyl)ethyl-3-methyl-1-piperazinyl)-4-methylpiperidine

31. Schembl118885

32. Chebi:94843

33. Mk-4176 Ivr

34. Dtxsid40897719

35. Bdbm50145685

36. Zinc22010579

37. Db06652

38. 1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-[4-{2-methoxy-1(r)-4-(trifluoromethyl)-phenyl}ethyl-3(s)-methyl-1-piperazinyl]-4-methylpiperidine

39. 394730-30-4

40. Pro 140 (anti-ccr5 Monoclonal Antibody) & 1-[(4,6-dimethyl-5-pyrimidinyl)carbonyl]-4-[4-{2-methoxy-1(r)-4-(trifluoromethyl)-phenyl}ethyl-3(s)-methyl-1-piperazinyl]-4-methylpiperidine

41. Ab01274747-01

42. Q3557001

43. (4,6-dimethyl-pyrimidin-5-yl)-(4-{(s)-4-[(r)-2-methoxy-1-(4-trifluoromethyl-phenyl)-ethyl]-3-methyl-piperazin-1-yl}-4-methyl-piperidin-1-yl)-methanone

44. 5-((4-((3s)-4-((1r)-2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-3-methylpiperazin-1-yl)-4-methylpiperidin-1-yl)carbonyl)-4,6-dimethylpyrimidine

2.4 Create Date

2005-08-01

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₈F₃N₅O₂
Molecular Weight	533.6 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	61.8
Heavy Atom Count	38
Formal Charge	0
Complexity	773
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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

Investigated for use/treatment in HIV infection and viral infection.

5 Pharmacology and Biochemistry

5.1 Metabolism/Metabolites

Metabolised primarily by the CYP3A4 system

Vicriviroc has known human metabolites that include N-Desalkylvicriviroc, O-Desmethylvicriviroc, and Vicriviroc N-oxide.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

5.2 Mechanism of Action

Vicriviroc is a once daily oral inhibitor of CCR5. It noncompetitively binds to a hydrophobic pocket between transmembrance helices by the extracellular side of CCR5. This allosteric antagonism causes a conformational change in the protein preventing binding of gp120 to CCR5. This prevents the entry of HIV into the cell.

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