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    Acebilustat

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 943764-99-6, Ctx-4430, Ep-501, Acebilustat [inn], Acebilustat [who-dd], J64ri4d29u
    Molecular Formula
    C29H27N3O4
    Molecular Weight
    481.5  g/mol
    InChI Key
    GERJIEKMNDGSCS-DQEYMECFSA-N
    FDA UNII
    J64RI4D29U
    Acebilustat is an orally bioavailable, small molecule inhibitor of the enzyme leukotriene A4 hydrolase (LTA4H), with potential anti-inflammatory activity. Upon oral administration, acebilustat targets and inhibits the activity of LTA4H, thereby inhibiting the synthesis of the pro-inflammatory mediator leukotriene B4 (LTB4). This may reduce inflammation in various inflammatory disorders including cystic fibrosis and serious pulmonary inflammatory diseases. LTA4H catalyzes a major and rate-limiting step in LTB4 production, and LTB4 plays an important role in pulmonary and systemic inflammation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[(1S,4S)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
    2.1.2 InChI
    InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1
    2.1.3 InChI Key
    GERJIEKMNDGSCS-DQEYMECFSA-N
    2.1.4 Canonical SMILES
    C1C2CN(C1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)O
    2.1.5 Isomeric SMILES
    C1[C@H]2CN([C@@H]1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    J64RI4D29U
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ctx-4430

    2.3.2 Depositor-Supplied Synonyms

    1. 943764-99-6

    2. Ctx-4430

    3. Ep-501

    4. Acebilustat [inn]

    5. Acebilustat [who-dd]

    6. J64ri4d29u

    7. 4-[[(1s,4s)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic Acid

    8. 4-(((1s,4s)-5-(4-(4-(oxazol-2-yl)phenoxy)benzyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl)benzoic Acid

    9. Benzoic Acid, 4-(((1s,4s)-5-((4-(4-(2-oxazolyl)phenoxy)phenyl)methyl)-2,5-diazabicyclo(2.2.1)hept-2-yl)methyl)-

    10. Acebilustat(zk322)

    11. Unii-j64ri4d29u

    12. Schembl3036353

    13. Chembl4297604

    14. Gtpl11984

    15. Ctx4430

    16. Bcp19611

    17. Ex-a1277

    18. Bdbm50575493

    19. Mfcd30496703

    20. Akos030632028

    21. Cs-5999

    22. Db15385

    23. Ac-35867

    24. Hy-17625

    25. D84023

    26. Q27281250

    27. 4-(((1s,4s)-5-((4-(4-(2-oxazolyl)phenoxy)phenyl)methyl)-2,5-diazabicyclo(2.2.1)hept-2-yl)methyl)-benzoic Acid

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 481.5 g/mol
    Molecular Formula C29H27N3O4
    XLogP32.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count8
    Exact Mass481.20015635 g/mol
    Monoisotopic Mass481.20015635 g/mol
    Topological Polar Surface Area79 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity728
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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