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    2-Naphthalenepropanoic Acid

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Dx-9065a, 155204-81-2, Qxqvepevi2, Dx-9065a hcl hydrate, 155204-81-2 (hcl, hydrate), X-9065a
    Molecular Formula
    C26H39ClN4O8
    Molecular Weight
    571.1  g/mol
    InChI Key
    LJCBAPRMNYSDOP-LVCYMWGESA-N
    FDA UNII
    QXQVEPEVI2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;pentahydrate;hydrochloride
    2.1.2 InChI
    InChI=1S/C26H28N4O3.ClH.5H2O/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17;;;;;;/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32);1H;5*1H2/t23-,24-;;;;;;/m0....../s1
    2.1.3 InChI Key
    LJCBAPRMNYSDOP-LVCYMWGESA-N
    2.1.4 Canonical SMILES
    CC(=N)N1CCC(C1)OC2=CC=C(C=C2)C(CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O.O.O.O.O.O.Cl
    2.1.5 Isomeric SMILES
    CC(=N)N1CC[C@@H](C1)OC2=CC=C(C=C2)[C@H](CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O.O.O.O.O.O.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    QXQVEPEVI2
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2s)-2-(4-(((3s)-1-acetimidoyl-3-pyrrolidinyl)oxy)phenyl)-3-(7-amidino-2-naphtyl)propanoic Acid

    2. Dx 9065

    3. Dx 9065a

    4. Dx-9065a

    2.3.2 Depositor-Supplied Synonyms

    1. Dx-9065a

    2. 155204-81-2

    3. Qxqvepevi2

    4. Dx-9065a Hcl Hydrate

    5. 155204-81-2 (hcl, Hydrate)

    6. X-9065a

    7. Dx 9065a

    8. (s)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-(((s)-1-(1-iminoethyl)pyrrolidin-3-yl)oxy)phenyl)propanoic Acid Hydrochloride Pentahydrate

    9. Dx-9065 Hydrochloride Pentahydrate

    10. Unii-qxqvepevi2

    11. (s-(r*,r*))-7-(aminoiminomethyl)-alpha-(4-((1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-2-naphthalenepropanoic Acid Monohydrochloride, Pentahydrate

    12. Dtxsid60935162

    13. (2s)-2-(4-(((3s)-1-acetimidoyl-3-pyrrolidinyl)oxy)phenyl)-3-(7-amidino-2-naphtyl)propanoic Acid

    14. 2-naphthalenepropanoic Acid, 7-(aminoiminomethyl)-alpha-(4-((1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, Monohydrochloride, Pentahydrate, (s-(r*,r*))-

    15. (+)-(2s)-2-[4-[[(3s)-1-acetimidoyl-3-pyrrolidi-nyl]oxy]phenyl]-3-[7-amidino-2-naphthyl] Propanoic Acid Hydrochloride Pentahydrate

    16. (.alpha.s)-7-(aminoiminomethyl)-.alpha.-(4-(((3s)-1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-2-naphthalenepropanoic Acid Hydrochloride Hydrate (1:1:5)

    17. (2s)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3s)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic Acid;pentahydrate;hydrochloride

    18. 2-naphthalenepropanoic Acid, 7-(aminoiminomethyl)-.alpha.-(4-(((3s)-1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, Hydrochloride, Hydrate (1:1:5), (.alpha.s)-

    19. 2-naphthalenepropanoic Acid, 7-(aminoiminomethyl)-.alpha.-(4-(((3s)-1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, Monohydrochloride, Pentahydrate, (.alpha.s)-

    20. 2-naphthalenepropanoic Acid, 7-(aminoiminomethyl)-.alpha.-(4-((1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, Monohydrochloride, Pentahydrate, (s-(r*,r*))-

    21. 2-naphthalenepropanoic Acid,7-(aminoiminomethyl)-a-[4-[[(3s)-1-(1-iminoethyl)-3-pyrrolidinyl]oxy]phenyl]-,hydrochloride,hydrate (1:1:5),(as)-

    22. 3-(7-carbamimidoylnaphthalen-2-yl)-2-{4-[(1-ethanimidoylpyrrolidin-3-yl)oxy]phenyl}propanoic Acid--hydrogen Chloride--water (1/1/5)

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 571.1 g/mol
    Molecular Formula C26H39ClN4O8
    Hydrogen Bond Donor Count10
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count8
    Exact Mass570.2456419 g/mol
    Monoisotopic Mass570.2456419 g/mol
    Topological Polar Surface Area129 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity720
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count7
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    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.)

    Anticoagulants

    Agents that prevent BLOOD CLOTTING. (See all compounds classified as Anticoagulants.)

    Serine Proteinase Inhibitors

    Exogenous or endogenous compounds which inhibit SERINE ENDOPEPTIDASES. (See all compounds classified as Serine Proteinase Inhibitors.)