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    OATD-01

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Oatd-01, 2088453-21-6, Chembl4788866, 5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-1h-1,2,4-triazol-3-amine, 5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4h-1,2,4-triazol-3-amine, Unii-x4d0g881cn
    Molecular Formula
    C19H27ClN6O
    Molecular Weight
    390.9  g/mol
    InChI Key
    STWVLEKJQQRGMO-GUYCJALGSA-N
    FDA UNII
    X4D0G881CN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
    2.1.2 InChI
    InChI=1S/C19H27ClN6O/c1-13-11-26(17(12-27-13)10-14-2-4-15(20)5-3-14)16-6-8-25(9-7-16)19-22-18(21)23-24-19/h2-5,13,16-17H,6-12H2,1H3,(H3,21,22,23,24)/t13-,17-/m0/s1
    2.1.3 InChI Key
    STWVLEKJQQRGMO-GUYCJALGSA-N
    2.1.4 Canonical SMILES
    CC1CN(C(CO1)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C4=NNC(=N4)N
    2.1.5 Isomeric SMILES
    C[C@H]1CN([C@H](CO1)CC2=CC=C(C=C2)Cl)C3CCN(CC3)C4=NNC(=N4)N
    2.2 Other Identifiers
    2.2.1 UNII
    X4D0G881CN
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-(4-((2s,5s)-5-((4-chlorophenyl)methyl)-2-methylmorpholin-4-yl)piperidin-1-yl)-1h-1,2,4-triazol-5-amine

    2. Oatd-01

    2.3.2 Depositor-Supplied Synonyms

    1. Oatd-01

    2. 2088453-21-6

    3. Chembl4788866

    4. 5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-1h-1,2,4-triazol-3-amine

    5. 5-(4-((2s,5s)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4h-1,2,4-triazol-3-amine

    6. Unii-x4d0g881cn

    7. Glpg4716

    8. Schembl18577306

    9. Schembl23143248

    10. Gtpl11617

    11. Ex-a5697

    12. Bdbm50554340

    13. Compound 9 [pmid: 33078933]

    14. Hy-137464a

    15. Cs-0146704

    16. 3-[4-[(2s,5s)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1h-1,2,4-triazol-5-amine

    17. 5-[4-[(2~{s},5~{s})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{h}-1,2,4-triazol-3-amine

    18. Qgb

    2.4 Create Date
    2017-04-22
    3 Chemical and Physical Properties
    Molecular Weight 390.9 g/mol
    Molecular Formula C19H27ClN6O
    XLogP33.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass390.1934872 g/mol
    Monoisotopic Mass390.1934872 g/mol
    Topological Polar Surface Area83.3 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity469
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    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.)