EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

DEVELOPMENTS

2 Drugs in Development

2 Drugs in Development

INTERMEDIATES

1 Intermediates Suppliers

1 Intermediates Suppliers

DIGITAL CONTENT

2 NEWS #PharmaBuzz

media
2 NEWS #PharmaBuzz

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

1INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

2DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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