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    Ifebemtinib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Bi-853520, In10018, Chembl3657311, Schembl12135026, Bdbm134067, Ex-a6297
    Molecular Formula
    C28H28F4N6O4
    Molecular Weight
    588.6  g/mol
    InChI Key
    ULMMVBPTWVRPSI-UHFFFAOYSA-N
    FDA UNII
    C57O858DKU
    Protein Tyrosine Kinase 2 Inhibitor IN10018 is an orally bioavailable inhibitor of the non-receptor, cytoplasmic tyrosine kinase protein tyrosine kinase 2 (focal adhesion kinase 1; FAK1; FAK: PTK2) with potential antineoplastic activity. Upon oral administration, IN10018 targets and inhibits, in an adenosine triphosphate (ATP)-competitive manner, PTK2. This prevents PTK2-mediated downstream signaling and inhibits migration, proliferation, invasion, and survival in PTK2-overexpressing tumor cells. The cytoplasmic tyrosine kinase PTK2, a signal transducer for integrins overexpressed in various tumor cell types, is involved in tumor cell invasion, migration and proliferation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
    2.1.2 InChI
    InChI=1S/C28H28F4N6O4/c1-37-9-7-16(8-10-37)34-24(39)17-11-22(41-3)20(12-19(17)29)35-27-33-13-18(28(30,31)32)25(36-27)42-21-6-4-5-15-14-38(2)26(40)23(15)21/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,34,39)(H,33,35,36)
    2.1.3 InChI Key
    ULMMVBPTWVRPSI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)N(C5)C)C(F)(F)F)OC
    2.2 Other Identifiers
    2.2.1 UNII
    C57O858DKU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Bi-853520

    2. In10018

    3. Chembl3657311

    4. Schembl12135026

    5. Bdbm134067

    6. Ex-a6297

    7. Bi853520

    8. In-10018

    9. Hy-122844

    10. Cs-0089968

    11. Us8846689, 69

    12. 1227948-82-4

    13. 2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1h-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-n-(1-methylpiperidin-4-yl)benzamide

    2.4 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 588.6 g/mol
    Molecular Formula C28H28F4N6O4
    XLogP33.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area109
    Heavy Atom Count42
    Formal Charge0
    Complexity954
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1