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    Solabegron

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: 252920-94-8, (r)-3'-((2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-[1,1'-biphenyl]-3-carboxylic acid, Solabegron [inn], Gw427353, 451470-34-1, Gw 427353
    Molecular Formula
    C23H23ClN2O3
    Molecular Weight
    410.9  g/mol
    InChI Key
    LLDXOPKUNJTIRF-QFIPXVFZSA-N
    FDA UNII
    55P6YH9O6N
    Solabegron (GW-427,353) is a selective 3 adrenoceptor agonist being developed for the treatment of overactive bladder and irritable bowel syndrome.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
    2.1.2 InChI
    InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1
    2.1.3 InChI Key
    LLDXOPKUNJTIRF-QFIPXVFZSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNCC(C3=CC(=CC=C3)Cl)O
    2.1.5 Isomeric SMILES
    C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O
    2.2 Other Identifiers
    2.2.1 UNII
    55P6YH9O6N
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (r)-3'-((2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-(1,1'-biphenyl)-3-carboxylic Acid

    2. 3'-((2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-(1,1'-biphenyl)-3-carboxylic Acid

    3. Gw 427353

    4. Gw-427353

    5. Gw427353

    6. Solabegron Hydrochloride

    2.3.2 Depositor-Supplied Synonyms

    1. 252920-94-8

    2. (r)-3'-((2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-[1,1'-biphenyl]-3-carboxylic Acid

    3. Solabegron [inn]

    4. Gw427353

    5. 451470-34-1

    6. Gw 427353

    7. Gw-427353

    8. 55p6yh9o6n

    9. 3-[3-[2-[[(2r)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic Acid

    10. [1,1'-biphenyl]-3-carboxylicacid,3'-[[2-[[(2r)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]amino]-

    11. (1,1'-biphenyl)-3-carboxylic Acid, 3'-((2-(((2r)-2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-

    12. (r)-3'-((2-((2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)-(1,1'-biphenyl)-3-carboxylic Acid

    13. Solabegronum

    14. Unii-55p6yh9o6n

    15. Solabegron-13c6

    16. (r)-3'-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]amino]-[1,1'-biphenyl]-3-carboxylic Acid

    17. Solabegron [who-dd]

    18. Chembl208427

    19. Gtpl9512

    20. Schembl2596555

    21. Dtxsid50179932

    22. Chebi:141346

    23. Cka92094

    24. Zinc1547346

    25. Bdbm50002595

    26. Db06190

    27. Compound 38 [pmid: 16640337]

    28. As-74724

    29. Hy-19436

    30. Cs-0015536

    31. Gw 427353gw 427353

    32. D93408

    33. (r)-3'-(2-(2-(3-chlorophenyl)-2-hydroxyethylamino)ethylamino)biphenyl-3-carboxylic Acid

    34. 3'-((2-(((2r)-2-(3-chlorophenyl)-2-hydroxyethyl)amino)ethyl)amino)biphenyl-3-carboxylic Acid

    35. 3'-[(2-{[(2r)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino]-[1,1'-biphenyl]-3-carboxylic Acid

    36. 3'-[(2-{[(2r)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)amino][biphenyl]-3-carboxylic Acid

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 410.9 g/mol
    Molecular Formula C23H23ClN2O3
    XLogP31.8
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count9
    Exact Mass410.1397203 g/mol
    Monoisotopic Mass410.1397203 g/mol
    Topological Polar Surface Area81.6 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity507
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in diabetes mellitus type 2, irritable bowel syndrome (IBS), and urinary incontinence.

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Adrenergic beta-3 Receptor Agonists

    Compounds that bind to and activate ADRENERGIC BETA-3 RECEPTORS. (See all compounds classified as Adrenergic beta-3 Receptor Agonists.)