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Also known as: 1262414-04-9, Act-334441, Cenerimod [inn], Cenerimod [usan], (s)-3-(4-(5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)propane-1,2-diol, Act334441

Molecular Formula

C₂₅H₃₁N₃O₅

Molecular Weight

453.5 g/mol

InChI Key

KJKKMMMRWISKRF-FQEVSTJZSA-N

FDA UNII

Y333RS1786

Cenerimod has been used in trials studying the treatment of Systemic Lupus Erythematosus.

1 2D Structure

Cenerimod

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol

2.1.2 InChI

InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1

2.1.3 InChI Key

KJKKMMMRWISKRF-FQEVSTJZSA-N

2.1.4 Canonical SMILES

CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OCC(CO)O

2.1.5 Isomeric SMILES

CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OC[C@H](CO)O

2.2 Other Identifiers

2.2.1 UNII

Y333RS1786

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (2s)-3-(4-(5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-1,2-propanediol

2.3.2 Depositor-Supplied Synonyms

1. 1262414-04-9

2. Act-334441

3. Cenerimod [inn]

4. Cenerimod [usan]

5. (s)-3-(4-(5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)propane-1,2-diol

6. Act334441

7. Y333rs1786

8. (s)-3-((4-(5-(2-cyclopentyl-6-methoxypyridin-4-yl)(1,2,4)oxadiazol-3-yl)-2-ethyl-6-methylphenyl)oxy)propane-1,2-diol

9. 1,2-propanediol, 3-(4-(5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-, (2s)-

10. (2~{s})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol

11. (2s)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol

12. 1,2-propanediol, 3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-, (2s)-

13. Unii-y333rs1786

14. (2s)-3-(4-(5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)propane-1,2-diol

15. Cenerimod (usan/inn)

16. Cenerimod [usan:inn]

17. Cenerimod [who-dd]

18. Act-334441; Cenerimod

19. Gtpl9824

20. Schembl2671193

21. Chembl4297505

22. Ex-a2557

23. Mfcd30530772

24. Zinc167253016

25. Cs-6364

26. Db12705

27. Ac-36137

28. As-35045

29. Hy-17606

30. D11283

31. Q27294201

32. (2s)-3-(4-(5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-1,2-propanediol

33. Jer

2.4 Create Date

2011-02-22

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₁N₃O₅
Molecular Weight	453.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	453.22637110 g/mol
Monoisotopic Mass	453.22637110 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1