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    CAS 1809403-05-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Canagliflozin monohydrate, B2l6aes9xq, Canagliflozin hydrate, 1809403-05-1, D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, hydrate (1:1), (1s)-, Mfcd28975933
    Molecular Formula
    C24H27FO6S
    Molecular Weight
    462.5  g/mol
    InChI Key
    RCCZPUWDQVUJAB-FVYJGOGTSA-N
    FDA UNII
    B2L6AES9XQ
    A glucoside-derived SODIUM-GLUCOSE TRANSPORTER 2 inhibitor that stimulates urinary excretion of glucose by suppressing renal glucose reabsorption. It is used to manage BLOOD GLUCOSE levels in patients with TYPE 2 DIABETES.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
    2.1.2 InChI
    InChI=1S/C24H25FO5S.H2O/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14;/h2-10,19,21-24,26-29H,11-12H2,1H3;1H2/t19-,21-,22+,23-,24+;/m1./s1
    2.1.3 InChI Key
    RCCZPUWDQVUJAB-FVYJGOGTSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O
    2.1.5 Isomeric SMILES
    CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O
    2.2 Other Identifiers
    2.2.1 UNII
    B2L6AES9XQ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1-(glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene - T777973

    2. Canagliflozin

    3. Canagliflozin, Anhydrous

    4. Invokana

    2.3.2 Depositor-Supplied Synonyms

    1. Canagliflozin Monohydrate

    2. B2l6aes9xq

    3. Canagliflozin Hydrate

    4. 1809403-05-1

    5. D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, Hydrate (1:1), (1s)-

    6. Mfcd28975933

    7. Unii-b2l6aes9xq

    8. Schembl322059

    9. Chembl4594217

    10. Jnj-28431754; Ta 7284

    11. (2s,3r,4r,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol Hemihydrate

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 462.5 g/mol
    Molecular Formula C24H27FO6S
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass462.15123791 g/mol
    Monoisotopic Mass462.15123791 g/mol
    Topological Polar Surface Area119 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity574
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Sodium-Glucose Transporter 2 Inhibitors

    Compounds that inhibit SODIUM-GLUCOSE TRANSPORTER 2. They lower blood sugar by preventing the reabsorption of glucose by the kidney and are used in the treatment of TYPE 2 DIABETES MELLITUS. (See all compounds classified as Sodium-Glucose Transporter 2 Inhibitors.)