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    Atrasentan

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 195733-43-8, Atrasentan hcl, Atrasentan (hydrochloride), Atrasentan hydrochloride [usan], Abbot-147627, E4g31x93za
    Molecular Formula
    C29H39ClN2O6
    Molecular Weight
    547.1  g/mol
    InChI Key
    IJFUJIFSUKPWCZ-SQMFDTLJSA-N
    FDA UNII
    E4G31X93ZA
    A pyrrolidine and benzodioxole derivative that acts a RECEPTOR, ENDOTHELIN A antagonist. It has therapeutic potential as an antineoplastic agent and for the treatment of DIABETIC NEPHROPATHIES.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
    2.1.2 InChI
    InChI=1S/C29H38N2O6.ClH/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20;/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34);1H/t23-,27-,28+;/m1./s1
    2.1.3 InChI Key
    IJFUJIFSUKPWCZ-SQMFDTLJSA-N
    2.1.4 Canonical SMILES
    CCCCN(CCCC)C(=O)CN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.Cl
    2.1.5 Isomeric SMILES
    CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    E4G31X93ZA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (11c)abt-627

    2. 2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(((dibutylamino)carbonyl)methyl)pyrrolidine-3-carboxylic Acid

    3. A 127722

    4. A 127722.5

    5. A 147627

    6. A-127722

    7. A-127722.5

    8. A-147627

    9. A127722

    10. A127722.5

    11. A147627

    12. Abt 627

    13. Abt-627

    14. Abt627

    15. Atrasentan

    16. Xinlay

    2.3.2 Depositor-Supplied Synonyms

    1. 195733-43-8

    2. Atrasentan Hcl

    3. Atrasentan (hydrochloride)

    4. Atrasentan Hydrochloride [usan]

    5. Abbot-147627

    6. E4g31x93za

    7. 3-pyrrolidinecarboxylicacid,4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)-,hydrochloride (1:1), (2r,3r,4s)-

    8. 195733-43-8 (hcl)

    9. A-147627.1

    10. Atrasentan Hydrochloride (usan)

    11. Abbott 147627

    12. Unii-e4g31x93za

    13. (2r,3r,4s)-1-((dibutylcarbamoyl)methyl)-2-(p-methoxyphenyl)-4-(3,4-(methylenedioxy)phenyl)-3-pyrrolidinecarboxylic Acid, Monohydrochloride

    14. (2r,3r,4s)-4-(benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid Hydrochloride

    15. (2r,3r,4s)-4-(benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid Hydrochloride.

    16. A 147627.1

    17. D03009

    18. (2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid Hydrochloride

    19. Chembl2106068

    20. Dtxsid20173240

    21. Ex-a4175

    22. Atrasentan Hydrochloride [mi]

    23. Hy-15403a

    24. Mfcd13194884

    25. Cs-1373

    26. Atrasentan Hydrochloride [mart.]

    27. Atrasentan Hydrochloride [who-dd]

    28. Bs-16407

    29. Atrasentan Hydrochloride, >=98% (hplc)

    30. D82853

    31. 733a438

    32. A930316

    33. Abt-627;abt627;abt 627;abbott 147627

    34. Q27276859

    35. (2r,3r,4s)-(+)-2-(4-methoxyphenyl)-4-(1,3-benzodioxol-5-yl)-1-(n,n-di(n-butyl)aminocarbonylmethyl)-pyrrolidine-3-carboxylic Acid Hydrochloride Salt

    36. (2r,3r,4s)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic Acid;hydrochloride

    37. (2r,3r,4s)-4-(benzo[d][1,3]dioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylicacidhydrochloride

    38. 3-pyrrolidinecarboxylic Acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, Monohydrochloride, (2r,3r,4s)-

    39. 3-pyrrolidinecarboxylic Acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, Monohydrochloride, (2r-(2.alpha.,3.beta.,4.alpha.))

    40. 3-pyrrolidinecarboxylic Acid, 4-(1,3-benzodioxol-5-yl)-1-(2-(dibutylamino)-2-oxoethyl)-2-(4-methoxyphenyl)-, Monohydrochloride, (2r-(2alpha,3beta,4alpha))

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 547.1 g/mol
    Molecular Formula C29H39ClN2O6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count12
    Exact Mass546.2496647 g/mol
    Monoisotopic Mass546.2496647 g/mol
    Topological Polar Surface Area88.5 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity734
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of nephropathy

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

    Endothelin A Receptor Antagonists

    Compounds and drugs that bind to and inhibit or block the activation of ENDOTHELIN A RECECPTORS. (See all compounds classified as Endothelin A Receptor Antagonists.)