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    Ajmaline

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Chebi:28462, Ncgc00016987-01, Ajimalin (tn), Ajmaline (jp17), Dsstox_cid_25537, Dsstox_rid_80939
    Molecular Formula
    C20H26N2O2
    Molecular Weight
    326.4  g/mol
    InChI Key
    CJDRUOGAGYHKKD-HEFSZTOGSA-N
    ajmaline is a natural product found in Euglena gracilis and Apis cerana with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
    2.1.2 InChI
    InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1
    2.1.3 InChI Key
    CJDRUOGAGYHKKD-HEFSZTOGSA-N
    2.1.4 Canonical SMILES
    CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C
    2.1.5 Isomeric SMILES
    CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chebi:28462

    2. Ncgc00016987-01

    3. Ajimalin (tn)

    4. Ajmaline (jp17)

    5. Dsstox_cid_25537

    6. Dsstox_rid_80939

    7. Dsstox_gsid_45537

    8. Schembl18950

    9. Ajmalan-17alpha,21alpha-diol

    10. Chembl2357792

    11. Hy-b1167

    12. Tox21_110728

    13. 4-formylphenyl4-formylbenzoate

    14. Akos037515833

    15. Cs-4769

    16. Db01426

    17. Cas-4360-12-7

    18. D00199

    19. Q385858

    20. (1r,9r,10s,12r,13s,14r,16s,18r)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol

    2.3 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 326.4 g/mol
    Molecular Formula C20H26N2O2
    XLogP31.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass326.199428076 g/mol
    Monoisotopic Mass326.199428076 g/mol
    Topological Polar Surface Area46.9 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity570
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    For use as an antiarrhythmic agent.

    5 Pharmacology and Biochemistry
    5.1 Pharmacology

    Ajmaline is a class 1A antiarrhythmic agent. By interfering with the sodium channels, this drug allows for improvement in abnormal rhythms of the heart

    5.2 Mechanism of Action

    The class I antiarrhythmic agents interfere with the sodium channel. A class IA agent lengthens the action potential (right shift) which brings about improvement in abnormal heart rhythms. This drug in particular has a high affinity for the Nav 1.5 sodium channel.