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    Olorinab

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Olorinab, 1268881-20-4, Apd371, Apd-371, Olorinab [usan], Apd 371 - bio-x
    Molecular Formula
    C18H23N5O3
    Molecular Weight
    357.4  g/mol
    InChI Key
    ACSQLTBPYZSGBA-GMXVVIOVSA-N
    FDA UNII
    581F7DFA9B
    Olorinab is under investigation in clinical trial NCT03155945 (Tolerability, Pharmacokinetics, and Efficacy of APD371 in Subjects With Crohn's Disease Experiencing Abdominal Pain).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,4S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
    2.1.2 InChI
    InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1
    2.1.3 InChI Key
    ACSQLTBPYZSGBA-GMXVVIOVSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(CO)NC(=O)C1=NN(C2=C1CC3C2C3)C4=NC=C[N+](=C4)[O-]
    2.1.5 Isomeric SMILES
    CC(C)(C)[C@@H](CO)NC(=O)C1=NN(C2=C1C[C@H]3[C@@H]2C3)C4=NC=C[N+](=C4)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    581F7DFA9B
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Olorinab

    2. 1268881-20-4

    3. Apd371

    4. Apd-371

    5. Olorinab [usan]

    6. Apd 371 - Bio-x

    7. 581f7dfa9b

    8. Apd 371

    9. (1as,5as)-2-(4-oxy-pyrazin-2-yl)-1a,2,5,5a-tetrahydro-1h-2,3-diaza-cyclopropa(a)pentalene-4-carboxylic Acid ((s)-1-hydroxymethyl-2,2-dimethyl-propyl)-amide

    10. (2s,4s)-n-[(2s)-1-hydroxy-3,3-dimethylbutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

    11. (4as,5as)-n-((2s)-1-hydroxy-3,3-dimethylbutan-2-yl)-1-(4-oxidopyrazin-2-yl)-4,4a,5,5a-tetrahydro-1h-cyclopropa(4,5)cyclopenta(1,2-c)pyrazole-3-carboxamide

    12. Olorinab [inn]

    13. Unii-581f7dfa9b

    14. Chembl4175981

    15. Schembl11995430

    16. Gtpl10058

    17. Bdbm50285941

    18. Compound 6 [pmid: 29259753]

    19. Db14998

    20. Ba165146

    21. E88367

    22. 3-((4as,5as)-3-(((s)-1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl)-4,4a,5,5a-tetrahydro-1h-cyclopropa[4,5]cyclopenta[1,2-c]pyrazol-1-yl)pyrazine 1-oxide

    2.4 Create Date
    2012-09-19
    3 Chemical and Physical Properties
    Molecular Weight 357.4 g/mol
    Molecular Formula C18H23N5O3
    XLogP30.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass357.18008961 g/mol
    Monoisotopic Mass357.18008961 g/mol
    Topological Polar Surface Area106 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity553
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1