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Chemistry

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Also known as: 1206123-37-6, Apd334, Apd-334, Etrasimod [usan], 6wh8495mmh, Apd-334(free acid)

Molecular Formula

C₂₆H₂₆F₃NO₃

Molecular Weight

457.5 g/mol

InChI Key

MVGWUTBTXDYMND-QGZVFWFLSA-N

FDA UNII

6WH8495MMH

Etrasimod is under investigation in clinical trial NCT03945188 (Etrasimod Versus Placebo for the Treatment of Moderately to Severely Active Ulcerative Colitis).

1 2D Structure

Etrasimod

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

2.1.2 InChI

InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

2.1.3 InChI Key

MVGWUTBTXDYMND-QGZVFWFLSA-N

2.1.4 Canonical SMILES

C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCC5CC(=O)O)C(F)(F)F

2.1.5 Isomeric SMILES

C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

6WH8495MMH

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (r)-2-(7-((4-cyclo-pentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydro-cyclopenta(b)indol-3-yl)acetic Acid)

2.3.2 Depositor-Supplied Synonyms

1. 1206123-37-6

2. Apd334

3. Apd-334

4. Etrasimod [usan]

5. 6wh8495mmh

6. Apd-334(free Acid)

7. Chembl3358920

8. Etrasimod (usan)

9. 1206123-37-6 (free Base)

10. (r)-2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid

11. (r)-2-(7-(4-cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl) Acetic Acid

12. 2-[(3r)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic Acid

13. Etrasimod(apd334)

14. Etrasimod [inn]

15. Etrasimod [who-dd]

16. Unii-6wh8495mmh

17. Apd334apd334

18. Gtpl9331

19. Schembl1919311

20. Bcp19558

21. Ex-a1633

22. Bdbm50041691

23. Akos032944972

24. Zinc117522788

25. Apd334-003

26. Compound 4 [pmid: 25516790]

27. Cs-6181

28. Db14766

29. Ac-35444

30. Hy-12789

31. D10930

32. F10118

33. Q27265630

34. ((3r)-7-((4-cyclopentyl-3-(trifluoromethyl)phenyl)methoxy)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl)acetic Acid

35. (r)-2-(7-(4-cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid

36. Cyclopent(b)indole-3-acetic Acid, 7-((4-cyclopentyl-3-(trifluoromethyl)phenyl)methoxy)-1,2,3,4-tetrahydro-, (3r)-

2.4 Create Date

2010-03-01

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆F₃NO₃
Molecular Weight	457.5 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	457.18647818 g/mol
Monoisotopic Mass	457.18647818 g/mol
Topological Polar Surface Area	62.3 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	695
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