loader
Please Wait
Applying Filters...

Evonik Evonik

X
menu

    Market Place

    Market Place

    Post Enquiry

    Post Enquiry
    menu

    Technical details about Acebilustat, learn more about the structure, uses, toxicity, action, side effects and more

    Client Email Product
    Menu

    Acebilustat

    DIGITAL CONTENT

    PharmaCompass

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

    Temad- We think of world-class quality.

    2D Structure
    1. 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
    Post Enquiry
    POST ENQUIRY