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    Tarloxotinib

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 11Xls

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    2D Structure
    Also known as: Tarloxotinib cation, Tarloxotinib ion, 1636938-13-0, H8768ul06v, [(e)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium, Th-4000
    Molecular Formula
    C24H24BrClN9O3+
    Molecular Weight
    601.9  g/mol
    InChI Key
    MUJMYVFVAWFUJL-SNAWJCMRSA-O
    FDA UNII
    H8768UL06V
    Tarloxotinib is under investigation in clinical trial NCT03743350 (NSCLC Exon 20 or HER2-activating Mutations).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium
    2.1.2 InChI
    InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+
    2.1.3 InChI Key
    MUJMYVFVAWFUJL-SNAWJCMRSA-O
    2.1.4 Canonical SMILES
    CN1C=NC(=C1C[N+](C)(C)CC=CC(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-]
    2.1.5 Isomeric SMILES
    CN1C=NC(=C1C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    H8768UL06V
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Tarloxotinib Cation

    2. Tarloxotinib Ion

    3. 1636938-13-0

    4. H8768ul06v

    5. [(e)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium

    6. Th-4000

    7. Tarloxotinib [who-dd]

    8. Unii-h8768ul06v

    9. Gtpl9409

    10. Chembl4297661

    11. Schembl19733352

    12. Pr610

    13. Db14944

    14. Q27279755

    2.4 Create Date
    2011-04-25
    3 Chemical and Physical Properties
    Molecular Weight 601.9 g/mol
    Molecular Formula C24H24BrClN9O3+
    XLogP33.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass600.08740 g/mol
    Monoisotopic Mass600.08740 g/mol
    Topological Polar Surface Area143 Ų
    Heavy Atom Count38
    Formal Charge1
    Complexity863
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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