Lanabecestat

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Also known as: 1383982-64-6, Azd-3293, Ly3314814, Azd3293, Lanabecestat [usan], X8spj492vf

Molecular Formula

C₂₆H₂₈N₄O

Molecular Weight

412.5 g/mol

InChI Key

WKDNQONLGXOZRG-BOPKNSRXSA-N

FDA UNII

X8SPJ492VF

Lanabecestat is under investigation in clinical trial NCT03499041 (A Study of LY3314814 in Participants With Liver Impairment).

1 2D Structure

Lanabecestat

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m0/s1

2.1.2 InChI Key

WKDNQONLGXOZRG-BOPKNSRXSA-N

2.1.3 Canonical SMILES

CC#CC1=CC(=CN=C1)C2=CC3=C(CC4(C35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2

2.1.4 Isomeric SMILES

CC#CC1=CC(=CN=C1)C2=CC3=C(CC4([C@]35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2

2.2 Other Identifiers

2.2.1 UNII

X8SPJ492VF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-methoxy-5'-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'h-dispiro(cyclohexane-1,2'-inden-1',2'-imidazol)-4'-amine

2. Azd3293

2.3.2 Depositor-Supplied Synonyms

1. 1383982-64-6

2. Azd-3293

3. Ly3314814

4. Azd3293

5. Lanabecestat [usan]

6. X8spj492vf

7. Lanabecestat (azd3293; Ly3314814)

8. Chembl4217620

9. Ly-3314814

10. Lanabecestat (usan)

11. (1,4-trans,1'r)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'h-dispiro(cyclohexane-1,2'-indene-1',2''-imidazol)-4''-amine

12. (1r,1'r,4r)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'h-- Dispiro(cyclohexane-1,2'-indene-1',2''-imidazol)-4''-amine

13. (1r,1'r,4r)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'h-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine

14. Dispiro[cyclohexane-1,2'-[2h]indene-1'(3'h),2''-[2h]imidazol]-4''-amine, 4-methoxy-5''-methyl-6'-[5-(1-propyn-1-yl)-3-pyridinyl]-, (1alpha,1'r,4beta)-

15. Dispiro(cyclohexane-1,2'-(2h)indene-1'(3'h),2''-(2h)imidazol)-4''-amine, 4-methoxy-5''-methyl-6'-(5-(1-propyn-1-yl)-3-pyridinyl)-, (1alpha,1'r,4beta)-

16. Lanabecestat [inn]

17. Unii-x8spj492vf

18. Lanabecestat [who-dd]

19. Gtpl7789

20. Schembl9947926

21. Schembl9947930

22. Chembl3261045

23. Chembl3349234

24. Chembl3989948

25. Schembl10249890

26. Schembl20702043

27. Schembl23085139

28. Bdbm41537

29. Bdbm41542

30. Bdbm136733

31. Hms3886b08

32. Azd 3293

33. Bcp16986

34. Ex-a1471

35. Bdbm50012629

36. Bdbm50452874

37. S8193

38. Zinc95576075

39. Us8865911, 20a Isomer 1

40. Ccg-268796

41. Cs-7494

42. Db14814

43. Sb18857

44. Ac-33090

45. Lanabecestat(azd3293,ly-3314814)

46. Hy-100740

47. Ly 3314814

48. D10946

49. Us8865911, 114

50. Us8865911, 122

51. Q27293694

52. Azd-3293;azd 3293;ly-3314814;ly 3314814;ly3314814

53. (1r,1'r,4r)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'h-dispiro(cyclohexane-1,2'-inden-1',2''-imidazol)-4''-amine

54. (1r,4r)-4-methoxy-5''-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'h-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine

55. 1383984-21-1

56. 4-methoxy-5'-methyl-6'-(5-(prop-1-yn-1-yl)pyridin-3-yl)-3'h-dispiro(cyclohexane-1,2'-inden-1',2'-imidazol)-4'-amine

57. Dispiro(cyclohexane-1,2'-(2h)indene-1'(3'h),2''-(2h)imidazol)-4''-amine, 4-methoxy-5''-methyl-6'-(5-(1-propyn-1-yl)-3-pyridinyl)-, (1.alpha.,1'r,4.beta.)-

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₈N₄O
Molecular Weight	412.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	412.22631153 g/mol
Monoisotopic Mass	412.22631153 g/mol
Topological Polar Surface Area	72.9 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	827
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1