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    Rimacalib

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Smp-114, 215174-50-8, Rimacalib [inn], Cid 10157465, Bz76j3n815, N'-[3-[(1s)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
    Molecular Formula
    C22H23FN4O2
    Molecular Weight
    394.4  g/mol
    InChI Key
    MYTIJGWONQOOLC-HNNXBMFYSA-N
    FDA UNII
    BZ76J3N815
    Rimacalib has been used in trials studying the treatment of Rheumatoid Arthritis (RA).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N'-[3-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
    2.1.2 InChI
    InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25)/t15-/m0/s1
    2.1.3 InChI Key
    MYTIJGWONQOOLC-HNNXBMFYSA-N
    2.1.4 Canonical SMILES
    CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=NOC(=C3)N=C(N)N4CCOCC4
    2.1.5 Isomeric SMILES
    C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C3=NOC(=C3)/N=C(\N)/N4CCOCC4
    2.2 Other Identifiers
    2.2.1 UNII
    BZ76J3N815
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N'-(3-((1s)-1-(2-fluoro-4-biphenylyl)ethyl)-1,2-oxazol-5-yl)-4-morpholinecarboximidamide

    2. Smp-114

    2.3.2 Depositor-Supplied Synonyms

    1. Smp-114

    2. 215174-50-8

    3. Rimacalib [inn]

    4. Cid 10157465

    5. Bz76j3n815

    6. N'-[3-[(1s)-1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide

    7. N-(3-((1s)-1-(2-fluorobiphenyl-4-yl)ethyl)-1,2-oxazol-5-yl)morpholine-4-carboximidamide

    8. 4-morpholinecarboximidamide, N-(3-((1s)-1-(2-fluoro(1,1'-biphenyl)-4-yl)ethyl)-5-isoxazolyl)-

    9. Smp 114

    10. Sm-114

    11. Unii-bz76j3n815

    12. Schembl4179253

    13. Chembl2107772

    14. Db12571

    15. Hy-100779

    16. Cs-0020416

    17. N'-(3-((1s)-1-(2-fluoro-4-biphenylyl)ethyl)-1,2-oxazol-5-yl)-4-morpholinecarboximidamide

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 394.4 g/mol
    Molecular Formula C22H23FN4O2
    XLogP33.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass394.18050415 g/mol
    Monoisotopic Mass394.18050415 g/mol
    Topological Polar Surface Area76.9 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity551
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Protein Kinase Inhibitors

    Agents that inhibit PROTEIN KINASES. (See all compounds classified as Protein Kinase Inhibitors.)