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    Gusacitinib

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 433,213Xls

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    2D Structure
    Also known as: Asn002, Asn-002, 1425381-60-7, Gusacitinib [inn], Gusacitinib [usan], En3351
    Molecular Formula
    C24H28N8O2
    Molecular Weight
    460.5  g/mol
    InChI Key
    NLFLXLJXEIUQDL-UHFFFAOYSA-N
    FDA UNII
    4801QYW816
    Gusacitinib is under investigation in clinical trial NCT02550678 (A Study of the Efficacy and Safety of ASN-002 in Adult Patients With Low-risk Nodular Basal Cell Carcinoma).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
    2.1.2 InChI
    InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)
    2.1.3 InChI Key
    NLFLXLJXEIUQDL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCC1CC#N)C2=NC3=C(C(=O)NN=C3)C(=N2)NC4=CC=C(C=C4)N5CCC(CC5)O
    2.2 Other Identifiers
    2.2.1 UNII
    4801QYW816
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-(4-(4-(4-hydroxy-piperidin-1-yl)-phenylamino)-5-oxo-5,6-dihydro-pyrimido(4,5-d)pyridazin-2-yl)-piperidin-4-yl-acetonitrile

    2. 4-piperidineacetonitrile, 1-(5,6-dihydro-4-((4-(4-hydroxy-1-piperidinyl)phenyl)amino)-5-oxopyrimido(4,5-d)pyridazin-2-yl)-

    3. Asn-002

    4. Asn002

    2.3.2 Depositor-Supplied Synonyms

    1. Asn002

    2. Asn-002

    3. 1425381-60-7

    4. Gusacitinib [inn]

    5. Gusacitinib [usan]

    6. En3351

    7. 4801qyw816

    8. En-3351

    9. 2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6h-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

    10. 1-(4-(4-(4-hydroxy-piperidin-1-yl)-phenylamino)-5-oxo-5,6-dihydro-pyrimido(4,5-d)pyridazin-2-yl)-piperidin-4-yl-acetonitrile

    11. 4-piperidineacetonitrile, 1-(5,6-dihydro-4-((4-(4-hydroxy-1-piperidinyl)phenyl)amino)-5-oxopyrimido(4,5-d)pyridazin-2-yl)-

    12. Gusacitinib (usan/inn)

    13. Gusacitinib [who-dd]

    14. Chembl4594275

    15. Schembl14717111

    16. Unii-4801qyw816

    17. Gtpl10000

    18. Asn-002asn-002

    19. Bcp31675

    20. Ex-a2668

    21. Nsc818003

    22. Who 10976

    23. Nsc-818003

    24. Example 189 [wo2013028818a1]

    25. Hy-103018

    26. Asn-002; Asn 002; Asn002

    27. Cs-0023113

    28. D11676

    29. F78024

    30. 2-(1-(4-((4-(4-hydroxypiperidin-1-yl)phenyl)amino)-5-oxo-5,6-dihydropyrimido[4,5-d]pyridazin-2-yl)piperidin-4-yl)acetonitrile

    2.4 Create Date
    2013-03-21
    3 Chemical and Physical Properties
    Molecular Weight 460.5 g/mol
    Molecular Formula C24H28N8O2
    XLogP32.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass460.23352217 g/mol
    Monoisotopic Mass460.23352217 g/mol
    Topological Polar Surface Area130 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity775
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1