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    Technical details about PAT-1251, learn more about the structure, uses, toxicity, action, side effects and more

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    PAT-1251

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    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: Pat-1251, 2007885-39-2, Y3hmf6g24b, [3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3r,4r)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone, (3-((4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)((3r,4r)-3-fluoro-4-hydroxy-1-pyrrolidinyl)methanone, 2098884-52-5
    Molecular Formula
    C18H17F4N3O3
    Molecular Weight
    399.3  g/mol
    InChI Key
    ODGXXYXJORZPHE-ZIAGYGMSSA-N
    FDA UNII
    Y3HMF6G24B
    LOXL2 Inhibitor GB2064 is an orally available, small-molecule, irreversible inhibitor of lysyl oxidase homolog 2 (lysyl oxidase-like protein 2; LOXL2) with potential antifibrotic activity. Upon oral administration, the aminomethyl pyridine moiety of LOXL2 inhibitor GB2064 interacts with the active site of LOXL2 to form a pseudo-irreversible inhibitory complex, thereby inhibiting the catalytic activity of LOXL2. LOXL2, a secreted glycoprotein, catalyzes the post-translational oxidative deamination of lysine residues on target proteins, including collagen and elastin, leading to the formation of deaminated lysine (allysine). Condensation with other allysines or lysines drives the formation of inter- and intramolecular cross-linkages that impact remodeling of the extracellular matrix (ECM), potentially leading to fibrosis. Inhibition of LOXL2, which is often upregulated in fibrotic tissue, may reduce fibrosis in certain chronic fibrotic diseases.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone
    2.1.2 InChI
    InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1
    2.1.3 InChI Key
    ODGXXYXJORZPHE-ZIAGYGMSSA-N
    2.1.4 Canonical SMILES
    C1C(C(CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H](CN1C(=O)C2=CC(=CC=C2)OC3=CC(=CC(=N3)C(F)(F)F)CN)F)O
    2.2 Other Identifiers
    2.2.1 UNII
    Y3HMF6G24B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Pat-1251

    2. 2007885-39-2

    3. Y3hmf6g24b

    4. [3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3r,4r)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone

    5. (3-((4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)((3r,4r)-3-fluoro-4-hydroxy-1-pyrrolidinyl)methanone

    6. 2098884-52-5

    7. Methanone, (3-((4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)((3r,4r)-3-fluoro-4-hydroxy-1-pyrrolidinyl)-

    8. Chembl4116649

    9. Schembl18072268

    10. Us10774069, Compound 1

    11. Bdbm461421

    12. Ex-a2634

    13. Hy-107422

    14. Cs-0028450

    15. J3.653.610a

    16. [3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridyl]oxy]phenyl][(3r,4r)-3-fluoro-4-hydroxy-1-pyrrolidinyl]methanone

    17. Rel-(3-((4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl)oxy)phenyl)((3r,4r)-3-fluoro-4-hydroxypyrrolidin-1-yl)methanone

    2.4 Create Date
    2016-12-08
    3 Chemical and Physical Properties
    Molecular Weight 399.3 g/mol
    Molecular Formula C18H17F4N3O3
    XLogP31.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count4
    Exact Mass399.12060406 g/mol
    Monoisotopic Mass399.12060406 g/mol
    Topological Polar Surface Area88.7 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity551
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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