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    Afabicin

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    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Afabicin [inn], 1518800-35-5, Dmm8663h2r, [6-[(e)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dihydrogen phosphate, (6-((1e)-3-(methyl((3-methyl-1-benzofuran-2-yl)methyl)amino)-3-oxoprop-1-en-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridin-1(2h)-yl)methyl dihydrogen phosphate, 2-propenamide, n-methyl-n-((3-methyl-2-benzofuranyl)methyl)-3-(5,6,7,8-tetrahydro-7-oxo-8-((phosphonooxy)methyl)-1,8-naphthyridin-3-yl)-, (2e)-
    Molecular Formula
    C23H24N3O7P
    Molecular Weight
    485.4  g/mol
    InChI Key
    HFYMDQMXVPJNTH-VQHVLOKHSA-N
    FDA UNII
    DMM8663H2R
    Afabicin is under investigation in clinical trial NCT03723551 (Study to Assess Safety, Tolerability and Efficacy of Afabicin in The Treatment of Participants With Bone or Joint Infection Due to Staphylococcus).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dihydrogen phosphate
    2.1.2 InChI
    InChI=1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+
    2.1.3 InChI Key
    HFYMDQMXVPJNTH-VQHVLOKHSA-N
    2.1.4 Canonical SMILES
    CC1=C(OC2=CC=CC=C12)CN(C)C(=O)C=CC3=CC4=C(N=C3)N(C(=O)CC4)COP(=O)(O)O
    2.1.5 Isomeric SMILES
    CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(N=C3)N(C(=O)CC4)COP(=O)(O)O
    2.2 Other Identifiers
    2.2.1 UNII
    DMM8663H2R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (6-((1e)-3-(methyl((3-methyl-1-benzofuran-2-yl)methyl)amino)-3-oxo-1-propen-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridin-1(2h)-yl)methyl Dihydrogen Phosphate

    2. 2-propenamide, N-methyl-n-((3-methyl-2-benzofuranyl)methyl)-3-(5,6,7,8-tetrahydro-7-oxo-8-((phosphonooxy)methyl)-1,8-naphthyridin-3-yl)-, (2e)-

    3. Afn-1720

    4. Debio 1450

    5. Debio1450

    2.3.2 Depositor-Supplied Synonyms

    1. Afabicin [inn]

    2. 1518800-35-5

    3. Dmm8663h2r

    4. [6-[(e)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl Dihydrogen Phosphate

    5. (6-((1e)-3-(methyl((3-methyl-1-benzofuran-2-yl)methyl)amino)-3-oxoprop-1-en-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridin-1(2h)-yl)methyl Dihydrogen Phosphate

    6. 2-propenamide, N-methyl-n-((3-methyl-2-benzofuranyl)methyl)-3-(5,6,7,8-tetrahydro-7-oxo-8-((phosphonooxy)methyl)-1,8-naphthyridin-3-yl)-, (2e)-

    7. Debio1450

    8. Debio 1450

    9. Afabicin [who-dd]

    10. Unii-dmm8663h2r

    11. Chembl4297501

    12. Schembl15479062

    13. Schembl16262317

    14. Gtpl10754

    15. Db15268

    16. Hy-109000

    17. Cs-0030430

    18. Q27276486

    19. (6-((1e)-3-(methyl((3-methyl-1-benzofuran-2-yl)methyl)amino)-3-oxo-1-propen-1-yl)-2-oxo-3,4-dihydro-1,8-naphthyridin-1(2h)-yl)methyl Dihydrogen Phosphate

    2.4 Create Date
    2014-01-13
    3 Chemical and Physical Properties
    Molecular Weight 485.4 g/mol
    Molecular Formula C23H24N3O7P
    XLogP31
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass485.13518711 g/mol
    Monoisotopic Mass485.13518711 g/mol
    Topological Polar Surface Area133 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity833
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)