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Chemistry

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Also known as: 1258861-20-9, Ly2940680, Ly-2940680, 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide, Ly 2940680, Qy8bwx1lj5

Molecular Formula

C₂₆H₂₄F₄N₆O

Molecular Weight

512.5 g/mol

InChI Key

SZBGQDXLNMELTB-UHFFFAOYSA-N

FDA UNII

QY8BWX1LJ5

Taladegib is an orally bioavailable small molecule antagonist of the Hedgehog (Hh)-ligand cell surface receptor smoothened (Smo) with potential antineoplastic activity. Taladegib inhibits signaling that is mediated by the Hh pathway protein Smo, which may result in a suppression of the Hh signaling pathway and may lead to the inhibition of the proliferation of tumor cells in which this pathway is abnormally activated. The Hh signaling pathway plays an important role in cellular growth, differentiation and repair; constitutive activation of this pathway is associated with uncontrolled cellular proliferation and has been observed in a variety of cancers.

1 2D Structure

Taladegib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

2.1.2 InChI

InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3

2.1.3 InChI Key

SZBGQDXLNMELTB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

QY8BWX1LJ5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ly2940680

2. Taledegib

2.3.2 Depositor-Supplied Synonyms

1. 1258861-20-9

2. Ly2940680

3. Ly-2940680

4. 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide

5. Ly 2940680

6. Qy8bwx1lj5

7. Taladegib (ly2940680)

8. 4-fluoro-n-methyl-n-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

9. 4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide

10. Benzamide, 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)-

11. 4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)benzamide

12. Benzamide, 4-fluoro-n-methyl-n-[1-[4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl]-4-piperidinyl]-2-(trifluoromethyl)-

13. Taladegib [usan:inn]

14. Unii-qy8bwx1lj5

15. Taladegib [inn]

16. 4-fluoro-n-methyl-n-{1-[4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl]-4-piperidinyl}-2-(trifluoromethyl)benzamide

17. Taladegib (usan/inn)

18. Taladegib [usan]

19. Taladegib [who-dd]

20. Mls006011066

21. Ly-2940680(taladegib)

22. Schembl2128615

23. Chembl2142592

24. Gtpl10333

25. Dtxsid50154986

26. Ex-a156

27. Bcp02512

28. Bdbm50545020

29. Mfcd21609264

30. Nsc767896

31. S2157

32. Zinc68247898

33. Akos026674116

34. Bcp9000881

35. Ccg-269788

36. Cs-0459

37. Db12550

38. Nsc-767896

39. Sb16504

40. Ncgc00263170-01

41. Ncgc00263170-06

42. Ac-33096

43. As-75020

44. Hy-13242

45. Smr004702857

46. D10671

47. J-515412

48. Q27287564

49. 1ks

2.4 Create Date

2011-01-31

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₄F₄N₆O
Molecular Weight	512.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	512.19477206 g/mol
Monoisotopic Mass	512.19477206 g/mol
Topological Polar Surface Area	67.2 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	794
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1