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6 Drugs in Development

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Synopsis

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Chemistry

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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

Patidegib

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 Formula	C₂₉H₄₈N₂O₃S
Molecular Weight	504.8 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	504.33856457 g/mol
Monoisotopic Mass	504.33856457 g/mol
Topological Polar Surface Area	75.8 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	988
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

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

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