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    Delgocitinib

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 1263774-59-9, Jte-052, Jte-052a, Corectim, Leo 124249a, Leo 124249
    Molecular Formula
    C16H18N6O
    Molecular Weight
    310.35  g/mol
    InChI Key
    LOWWYYZBZNSPDT-ZBEGNZNMSA-N
    FDA UNII
    9L0Q8KK220
    Delgocitinib is under investigation in clinical trial NCT03683719 (Phase 2b Dose-ranging Trial to Evaluate Delgocitinib Cream 1, 3, 8, and 20 Mg/g Compared to Delgocitinib Cream Vehicle Over a 16-week Treatment Period in Adult Subjects With Chronic Hand Eczema).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
    2.1.2 InChI
    InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
    2.1.3 InChI Key
    LOWWYYZBZNSPDT-ZBEGNZNMSA-N
    2.1.4 Canonical SMILES
    CC1CN(C12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N
    2.1.5 Isomeric SMILES
    C[C@H]1CN([C@]12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N
    2.2 Other Identifiers
    2.2.1 UNII
    9L0Q8KK220
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,6-diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-beta-oxo-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3s,4r)-

    2. 3-((3s,4r)-3-methyl-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1,6-diazaspiro(3.4)octan-1-yl)-3-oxopropanenitrile

    3. Jte-052

    2.3.2 Depositor-Supplied Synonyms

    1. 1263774-59-9

    2. Jte-052

    3. Jte-052a

    4. Corectim

    5. Leo 124249a

    6. Leo 124249

    7. Leo-124249a

    8. Leo-124249

    9. Delgocitinib [usan]

    10. 9l0q8kk220

    11. 3-[(3s,4r)-3-methyl-7-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

    12. 3-((3s,4r)-3-methyl-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1,6-diazaspiro(3.4)octan-1-yl)-3-oxopropanenitrile

    13. 3-[(3s,4r)-3-methyl-7-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile

    14. Delgocitinibum

    15. Corectim (tn)

    16. 3-((3s,4r)-3-methyl-6-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octan-1-yl)-3-oxopropanenitrile

    17. 3-[(3s,4r)-3-methyl-6-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1,6-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

    18. Ent-60

    19. Delgocitinib (jan/usan)

    20. Delgocitinib [inn]

    21. Delgocitinib [jan]

    22. Delgocitinib [who-dd]

    23. Unii-9l0q8kk220

    24. Gtpl9619

    25. Jte052

    26. Chembl4297507

    27. Schembl12547007

    28. Chebi:167600

    29. Dtxsid401336933

    30. Ex-a5577

    31. Bdbm50545650

    32. At24880

    33. Leo-124249;jte-052

    34. Bd178539

    35. Hy-109053

    36. Cs-0031558

    37. D11046

    38. A936874

    39. 1,6-diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-.beta.-oxo-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3s,4r)-

    40. 1,6-diazaspiro(3.4)octane-1-propanenitrile, 3-methyl-beta-oxo-6-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (3s,4r)-

    41. Fhx

    2.4 Create Date
    2011-03-14
    3 Chemical and Physical Properties
    Molecular Weight 310.35 g/mol
    Molecular Formula C16H18N6O
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass310.15420922 g/mol
    Monoisotopic Mass310.15420922 g/mol
    Topological Polar Surface Area88.9 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity544
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of dermatitis and eczema