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    Etrasimod

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    2D Structure
    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

    2D Structure

    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 Weight 457.5 g/mol
    Molecular Formula C26H26F3NO3
    XLogP36.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass457.18647818 g/mol
    Monoisotopic Mass457.18647818 g/mol
    Topological Polar Surface Area62.3 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity695
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1