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    Argatroban

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: (21r)-argatroban, 121785-71-5, 0dw7mih1vx, (2r,4r)-1-[(2s)-5-(diaminomethylideneamino)-2-[[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid, Dsstox_cid_26467, Dsstox_rid_81640
    Molecular Formula
    C23H36N6O5S
    Molecular Weight
    508.6  g/mol
    InChI Key
    KXNPVXPOPUZYGB-XYVMCAHJSA-N
    FDA UNII
    0DW7MIH1VX
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15-,17+,18-/m1/s1
    2.1.3 InChI Key
    KXNPVXPOPUZYGB-XYVMCAHJSA-N
    2.1.4 Canonical SMILES
    CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C
    2.1.5 Isomeric SMILES
    C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NC[C@@H](C3)C
    2.2 Other Identifiers
    2.2.1 UNII
    0DW7MIH1VX
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (21r)-argatroban

    2. (21r)-argatroban Anhydrous

    3. (21s)-argatroban

    4. (21s)-argatroban Anhydrous

    5. (2r,4r)-1-((2s)-5-((aminoiminomethyl)amino)-1-oxo-2-((((3r)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-2-piperidinecarboxylic Acid

    6. (2r,4r)-1-((2s)-5-((aminoiminomethyl)amino)-1-oxo-2-((((3s)-1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-2-piperidinecarboxylic Acid

    7. (2r,4r)-1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-2-piperidinecarboxylic Acid

    8. (2r,4r)-1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-2-piperidinecarboxylic Acid Monohydrate

    9. Acova

    10. Argatroban

    11. Argatroban Anhydrous

    12. Argatroban Hydrate

    13. Argatroban Monohydrate

    14. Mci 9038

    15. Mci-9038

    16. Md 805

    17. Md-805

    18. Md805

    19. Mmtqap

    20. Mpqa

    21. Novastan

    2.3.2 Depositor-Supplied Synonyms

    1. (21r)-argatroban

    2. 121785-71-5

    3. 0dw7mih1vx

    4. (2r,4r)-1-[(2s)-5-(diaminomethylideneamino)-2-[[(3r)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic Acid

    5. Dsstox_cid_26467

    6. Dsstox_rid_81640

    7. Dsstox_gsid_46467

    8. Cas-74863-84-6

    9. Unii-0dw7mih1vx

    10. Ncgc00164592-01

    11. 21(r)-argatroban

    12. Schembl4375

    13. Bidd:gt0748

    14. Chembl59461

    15. 21r-argatroban Anhydrous

    16. Argatroban Anhydrous, 21r-

    17. Ex-a4205

    18. Zinc3807172

    19. Tox21_112218

    20. Tox21_112218_1

    21. Argatroban Anhydrous, (21r)-

    22. Ncgc00166413-02

    23. 2-piperidinecarboxylic Acid, 1-(5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-, (2r-(1(s*(r*)),2alpha,4beta))-

    24. Q474880

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 508.6 g/mol
    Molecular Formula C23H36N6O5S
    XLogP31.3
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass508.24678944 g/mol
    Monoisotopic Mass508.24678944 g/mol
    Topological Polar Surface Area189 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity887
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Information
    1 of 2  
    Drug NameArgatroban
    PubMed HealthArgatroban (Injection)
    Drug ClassesAnticoagulant
    Drug LabelArgatroban is a synthetic direct thrombin inhibitor and the chemical name is 1-[5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8- quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid, monohydrate. Argatroban has...
    Active IngredientArgatroban
    Dosage FormInjectable
    Routeinjection; Injection
    Strength250mg/250ml; 100mg; 250mg/2.5ml (100mg/ml)
    Market StatusTentative Approval; Prescription
    CompanyPar Sterile Products; Baxter Hlthcare; Mylan Institutional; Pliva Hrvatska Doo; Hikma Pharm

    2 of 2  
    Drug NameArgatroban
    PubMed HealthArgatroban (Injection)
    Drug ClassesAnticoagulant
    Drug LabelArgatroban is a synthetic direct thrombin inhibitor and the chemical name is 1-[5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8- quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid, monohydrate. Argatroban has...
    Active IngredientArgatroban
    Dosage FormInjectable
    Routeinjection; Injection
    Strength250mg/250ml; 100mg; 250mg/2.5ml (100mg/ml)
    Market StatusTentative Approval; Prescription
    CompanyPar Sterile Products; Baxter Hlthcare; Mylan Institutional; Pliva Hrvatska Doo; Hikma Pharm

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Antithrombins

    Endogenous factors and drugs that directly inhibit the action of THROMBIN, usually by blocking its enzymatic activity. They are distinguished from INDIRECT THROMBIN INHIBITORS, such as HEPARIN, which act by enhancing the inhibitory effects of antithrombins. (See all compounds classified as Antithrombins.)

    Platelet Aggregation Inhibitors

    Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system. (See all compounds classified as Platelet Aggregation Inhibitors.)