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    CRS3123

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Crs-3123, Crs3123, Rep3123, Rep-3123, 2p987fw4e8, 1013915-71-3
    Molecular Formula
    C19H19Br2N3O2S
    Molecular Weight
    513.2  g/mol
    InChI Key
    NNTYBKTXMKBRFA-CQSZACIVSA-N
    FDA UNII
    2P987FW4E8
    CRS3123 has been used in trials studying the treatment of Clostridial Infection and Clostridium Difficile Colitis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one
    2.1.2 InChI
    InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1
    2.1.3 InChI Key
    NNTYBKTXMKBRFA-CQSZACIVSA-N
    2.1.4 Canonical SMILES
    C1COC2=C(C1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br
    2.1.5 Isomeric SMILES
    C1COC2=C([C@@H]1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br
    2.2 Other Identifiers
    2.2.1 UNII
    2P987FW4E8
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-((3-(((4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl)amino)propyl)amino)thieno(3,2-b)pyridin-7(4h)-one

    2. Crs3123

    3. Rep 3123

    4. Rep-3123

    5. Rep3123

    6. Thieno(3,2-b)pyridin-7(4h)-one, 5-((3-(((4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl)amino)propyl)amino)-

    2.3.2 Depositor-Supplied Synonyms

    1. Crs-3123

    2. Crs3123

    3. Rep3123

    4. Rep-3123

    5. 2p987fw4e8

    6. 1013915-71-3

    7. Cid 16744283

    8. 5-[(3-{[(4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6h)-one

    9. 5-((3-(((4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl)amino)propyl)amino)thieno(3,2-b)pyridin-7(4h)-one

    10. 5-[(3-{[(4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(4h)-one

    11. Schembl571285

    12. Unii-2p987fw4e8

    13. Chembl4297370

    14. Gtpl10991

    15. Zinc43173277

    16. Db12262

    17. Ncgc00386617-01

    18. Hy-18324

    19. Cs-0007431

    20. Q27255381

    21. Thieno(3,2-b)pyridin-7(4h)-one, 5-((3-(((4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl)amino)propyl)amino)-

    22. U81

    2.4 Create Date
    2007-10-09
    3 Chemical and Physical Properties
    Molecular Weight 513.2 g/mol
    Molecular Formula C19H19Br2N3O2S
    XLogP34.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass512.95442 g/mol
    Monoisotopic Mass510.95647 g/mol
    Topological Polar Surface Area90.6 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity579
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    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.)