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    Patidegib

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Patidegib, Ipi-926, 1037210-93-7, Ipi 926, Ip9 free base, Fin-5
    Molecular Formula
    C29H48N2O3S
    Molecular Weight
    504.8  g/mol
    InChI Key
    HZLFFNCLTRVYJG-WWGOJCOQSA-N
    FDA UNII
    JT96FPU35X
    Patidegib is an orally bioavailable, cyclopamine-derived inhibitor of the Hedgehog (Hh) pathway with potential antineoplastic activity. Specifically, patidegib binds to and inhibits the cell membrane-spanning G-protein coupled receptor SMO, which may result in the suppression of Hh pathway signaling and a decrease in tumor cell proliferation and survival. SMO is activated upon binding of Hh ligand to the cell surface receptor Patched (PTCH); inappropriate activation of Hh signaling and uncontrolled cellular proliferation may be associated with SMO mutations. The Hh signaling pathway plays an important role in proliferation of neuronal precursor cells in the developing cerebellum and other tissues.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide
    2.1.2 InChI
    InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1
    2.1.3 InChI Key
    HZLFFNCLTRVYJG-WWGOJCOQSA-N
    2.1.4 Canonical SMILES
    CC1CC2C(C(C3(O2)CCC4C5CCC6CC(CCC6(C5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1
    2.1.5 Isomeric SMILES
    C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](CC[C@@]6([C@H]5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1
    2.2 Other Identifiers
    2.2.1 UNII
    JT96FPU35X
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ipi-926

    2.3.2 Depositor-Supplied Synonyms

    1. Patidegib

    2. Ipi-926

    3. 1037210-93-7

    4. Ipi 926

    5. Ip9 Free Base

    6. Fin-5

    7. Jt96fpu35x

    8. Ipi-926 Free Base

    9. Chembl538867

    10. Ip-9

    11. Patidegib (usan)

    12. Patidegib [usan]

    13. N-[(3r,3'r,3'as,4ar,6's,6ar,6bs,7'ar,9s,12as,12bs)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3h-furo[3,2-b]pyridine]-3-yl]methanesulfonamide

    14. N-((2s,3r,3as,3'r,4a'r,6s,6a'r,6b's,7ar,12a's,12b's)-3,6,11',12b'-tetramethyl-2',3a,3',4,4',4a',5,5',6,6',6a',6b',7,7a,7',8',10',12',12a',12b'-icosahydro-1'h,3h-spiro[furo[3,2-b]pyridine-2,9'-naphtho[2,1-a]azulen]-3'-yl)methanesulfonamide

    15. Patidegib [usan:inn]

    16. Unii-jt96fpu35x

    17. Saridegib [rescinded Usan]

    18. Patidegib [inn]

    19. Patidegib [who-dd]

    20. Schembl421999

    21. Gtpl8198

    22. Dtxsid40146032

    23. Chebi:177425

    24. Saridegib (ipi-926; Patidegib)

    25. Who 9619

    26. Bdbm50293788

    27. Zinc43197072

    28. Db12655

    29. Hy-16587

    30. Cs-0007501

    31. D10324

    32. Q15426668

    33. Methanesulfonamide, N-((2s,3r,3'r,3as,4'ar,6s,6'ar,6'bs,7ar,12'as,12'bs)- 2',3',3a,4,4',4'a,5,5',6,6',6'a,6'b,7,7',7a,8',10',12',12'a,12'b-eicosahydro-3,6,11',12'b-tetramethylspiro(furo(3,2-b)pyridine-2(3h),9'(1'h)-naphth(2,1-a)azulen)-3'-yl)-

    34. Methanesulfonamide, N-((2s,3r,3'r,3as,4'ar,6s,6'ar,6'bs,7ar,12'as,12'bs)-2',3',3a,4,4',4'a,5,5',6,6',6'a,6'b,7,7',7a,8',10',12',12'a,12'b-eicosahydro-3,6,11',12'b-tetramethylspiro(furo(3,2-b)pyridine-2(3h),9'(1'h)-naphth(2,1-a)azulen)-3'-yl)-

    35. N-((2s,3r,3as,3''r,4a''r,6s,6a''r,6b''s,7ar,12a''s,12b''s)-3,6,11'',12b''-tetramethyl-2'',3a,3'',4,4'',4a'',5,5'',6,6'',6a'',6b'',7,7a,7'',8'',10'',12'',12a'',12b''-icosahydro-1''h,3h-spiro[furo[3,2-b]pyridine-2,9''-naphtho[2,1-a]azulene]-3''-yl)methanesulfonamide

    36. N-[(3r,3'r,3'as,4ar,6's,6ar,6bs,7'ar,9s,12as,12bs)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3h-uro[3,2-b]pyridine]-3-yl]methanesulonamide

    2.4 Create Date
    2008-11-17
    3 Chemical and Physical Properties
    Molecular Weight 504.8 g/mol
    Molecular Formula C29H48N2O3S
    XLogP34.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass504.33856457 g/mol
    Monoisotopic Mass504.33856457 g/mol
    Topological Polar Surface Area75.8 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity988
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of naevoid basal-cell carcinoma syndrome (Gorlin syndrome)