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    CAS 211915-06-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ethyl n-[(2-{[(4-{n'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate, Pradaxa (tn), Dsstox_cid_31470, Dsstox_rid_97355, Dsstox_gsid_57681, Schembl505829
    Molecular Formula
    C34H41N7O5
    Molecular Weight
    627.7  g/mol
    InChI Key
    KSGXQBZTULBEEQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
    2.1.2 InChI
    InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
    2.1.3 InChI Key
    KSGXQBZTULBEEQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N
    2.1.5 Isomeric SMILES
    CCCCCCOC(=O)/N=C(\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ethyl N-[(2-{[(4-{n'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate

    2. Pradaxa (tn)

    3. Dsstox_cid_31470

    4. Dsstox_rid_97355

    5. Dsstox_gsid_57681

    6. Schembl505829

    7. Dabigatran Etexilate (usan/inn)

    8. Tox21_113924

    9. Bdbm50432209

    10. S2154

    11. Stl450990

    12. Stl483396

    13. Ncgc00262929-01

    14. Cas-211915-06-9

    15. D07144

    16. Ab01274780-01

    17. Ab01274780_02

    18. A815191

    19. 3-[[[2-[[4-[(e)-amino-[hexoxy(oxo)methyl]iminomethyl]anilino]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridinyl)amino]propanoic Acid Ethyl Ester

    20. Ethyl 3-[[2-[[[4-[(e)-n'-hexoxycarbonylcarbamimidoyl]phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]carbonyl-pyridin-2-yl-amino]propanoate

    21. Ethyl N-[(2-{[(4-{n-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1h-benzimidazol-5-yl)carbonyl]-n-pyridin-2-yl-beta-alaninate

    2.3 Create Date
    2006-10-24
    3 Chemical and Physical Properties
    Molecular Weight 627.7 g/mol
    Molecular Formula C34H41N7O5
    XLogP35.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count17
    Exact Mass627.31691743 g/mol
    Monoisotopic Mass627.31691743 g/mol
    Topological Polar Surface Area154 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity1000
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Pradaxa 75 mg

    - Primary prevention of venous thromboembolic events in adult patients who have undergone elective total hip replacement surgery or total knee replacement surgery.

    Pradaxa 110 mg

    - Primary prevention of venous thromboembolic events in adult patients who have undergone elective total hip replacement surgery or total knee replacement surgery.

    - Prevention of stroke and systemic embolism in adult patients with non-valvular atrial fibrillation (NVAF), with one or more risk factors, such as prior stroke or transient ischemic attack (TIA); age 75 years; heart failure (NYHA Class II); diabetes mellitus; hypertension.

    - Treatment of deep vein thrombosis (DVT) and pulmonary embolism (PE), and prevention of recurrent DVT and PE in adults.

    Pradaxa 150 mg

    - Prevention of stroke and systemic embolism in adult patients with non-valvular atrial fibrillation (NVAF), with one or more risk factors, such as prior stroke or transient ischemic attack (TIA); age 75 years; heart failure (NYHA Class II); diabetes mellitus; hypertension.

    - Treatment of deep vein thrombosis (DVT) and pulmonary embolism (PE), and prevention of recurrent DVT and PE in adults.

    5 Pharmacology and Biochemistry
    5.1 ATC Code

    B01AE07