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    ETC 159

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    2D Structure
    Also known as: Etc-159, 1638250-96-0, Etc-1922159, 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-n-(6-phenylpyridazin-3-yl)acetamide, Etc159, Chembl3633802
    Molecular Formula
    C19H17N7O3
    Molecular Weight
    391.4  g/mol
    InChI Key
    QTRXIFVSTWXRJJ-UHFFFAOYSA-N
    FDA UNII
    5L854240DQ
    Porcupine Inhibitor ETC-1922159 is an orally bioavailable inhibitor of the membrane-bound O-acyltransferase (MBOAT) porcupine (PORCN), with potential antineoplastic activity. Upon oral administration, ETC-1922159 binds to and inhibits PORCN in the endoplasmic reticulum (ER), which blocks post-translational palmitoylation of Wnt ligands and inhibits their secretion. This prevents the activation of Wnt ligands, interferes with Wnt-mediated signaling, and inhibits cell growth in Wnt-driven tumors. Porcupine catalyzes the palmitoylation of Wnt ligands, and plays a key role in Wnt ligand secretion. Wnt signaling is dysregulated in a variety of cancers.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide
    2.1.2 InChI
    InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)
    2.1.3 InChI Key
    QTRXIFVSTWXRJJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NN=C(C=C3)C4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    5L854240DQ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Etc-159

    2. Etc-1922159

    2.3.2 Depositor-Supplied Synonyms

    1. Etc-159

    2. 1638250-96-0

    3. Etc-1922159

    4. 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-n-(6-phenylpyridazin-3-yl)acetamide

    5. Etc159

    6. Chembl3633802

    7. 5l854240dq

    8. 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-7-yl)-n-(6-phenylpyridazin-3-yl)acetamide

    9. 7h-purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-n-(6-phenyl-3-pyridazinyl)-

    10. Unii-5l854240dq

    11. Schembl17626176

    12. Gtpl11168

    13. Etc 159

    14. Bcp20688

    15. Ex-a2302

    16. Bdbm50133866

    17. Nsc809251

    18. Zinc175660737

    19. Cs-5162

    20. Etc1922159

    21. Nsc-809251

    22. Sb18869

    23. Ac-35482

    24. As-74458

    25. Hy-18988

    26. S6616

    27. A857431

    28. 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-n-(6-phenyl-3-pyridazinyl)-7h-purine-7-acetamide

    2.4 Create Date
    2014-12-08
    3 Chemical and Physical Properties
    Molecular Weight 391.4 g/mol
    Molecular Formula C19H17N7O3
    XLogP30.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass391.13928743 g/mol
    Monoisotopic Mass391.13928743 g/mol
    Topological Polar Surface Area113 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity654
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1