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    Bexotegrast

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    2D Structure
    Also known as: Bexotegras, Bexotegras [inn], Pln-74809, Qcv154pft4, (2s)-4-(2-methoxyethyl-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic acid, (s)-4-((2-methoxyethyl)(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic acid
    Molecular Formula
    C27H36N6O3
    Molecular Weight
    492.6  g/mol
    InChI Key
    CWOFQJBATWQSHL-DEOSSOPVSA-N
    FDA UNII
    QCV154PFT4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
    2.1.2 InChI
    InChI=1S/C27H36N6O3/c1-36-18-17-33(15-5-4-8-21-12-11-20-7-6-14-28-25(20)31-21)16-13-24(27(34)35)32-26-22-9-2-3-10-23(22)29-19-30-26/h2-3,9-12,19,24H,4-8,13-18H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1
    2.1.3 InChI Key
    CWOFQJBATWQSHL-DEOSSOPVSA-N
    2.1.4 Canonical SMILES
    COCCN(CCCCC1=NC2=C(CCCN2)C=C1)CCC(C(=O)O)NC3=NC=NC4=CC=CC=C43
    2.1.5 Isomeric SMILES
    COCCN(CCCCC1=NC2=C(CCCN2)C=C1)CC[C@@H](C(=O)O)NC3=NC=NC4=CC=CC=C43
    2.2 Other Identifiers
    2.2.1 UNII
    QCV154PFT4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Bexotegras

    2. Bexotegras [inn]

    3. Pln-74809

    4. Qcv154pft4

    5. (2s)-4-(2-methoxyethyl-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic Acid

    6. (s)-4-((2-methoxyethyl)(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic Acid

    7. 2376257-44-0

    8. Butanoic Acid, 4-((2-methoxyethyl)(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(4-quinazolinylamino)-, (2s)-

    9. (2s)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic Acid

    10. Unii-qcv154pft4

    11. Schembl21329445

    12. Gtpl12108

    13. Us10793564, Compound 5

    14. Bdbm465216

    15. Pln-74809 [who-dd]

    16. Pln74809

    17. Us10793564, Compound 55

    18. Hy-137561

    19. Cs-0140405

    2.4 Create Date
    2018-12-16
    3 Chemical and Physical Properties
    Molecular Weight 492.6 g/mol
    Molecular Formula C27H36N6O3
    XLogP31.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count14
    Exact Mass492.28488903 g/mol
    Monoisotopic Mass492.28488903 g/mol
    Topological Polar Surface Area113 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity655
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1