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2D Structure
Also known as: Jnj-54861911, 1200493-78-2, Jnj-54861911-aaa, Atabecestat [inn], Rsc-385896, Atabecestat [usan]
Molecular Formula
C18H14FN5OS
Molecular Weight
367.4  g/mol
InChI Key
VLLFGVHGKLDDLW-SFHVURJKSA-N
FDA UNII
2834W8D6GK

Atabecestat is under investigation in clinical trial NCT02211079 (A Study to Assess Effect of JNJ-54861911 on Pharmacokinetics of Cocktail Representatives for Cytochrome P450 (CYP) 3A4, CYP2B6, CYP2C9, and CYP1A2 Substrates).
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
2.1.2 InChI
InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
2.1.3 InChI Key
VLLFGVHGKLDDLW-SFHVURJKSA-N
2.1.4 Canonical SMILES
CC1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
2.1.5 Isomeric SMILES
C[C@]1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F
2.2 Other Identifiers
2.2.1 UNII
2834W8D6GK
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 2-pyridinecarboxamide, N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-

2. Jnj-54861911

3. N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-2-pyridinecarboxamide

2.3.2 Depositor-Supplied Synonyms

1. Jnj-54861911

2. 1200493-78-2

3. Jnj-54861911-aaa

4. Atabecestat [inn]

5. Rsc-385896

6. Atabecestat [usan]

7. 2834w8d6gk

8. (s)-n-(3-(2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide

9. C18h14fn5os

10. 2-pyridinecarboxamide, N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-

11. N-[3-[(4s)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

12. N-[3-[(4s)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

13. Atabecestat (usan/inn)

14. Atabecestat [usan:inn]

15. Unii-2834w8d6gk

16. Gtpl9963

17. Chembl3916243

18. Schembl12359105

19. Bdbm210070

20. Ex-a6458

21. Db15307

22. Rsc- 385896

23. Hy-109052

24. Cs-0031557

25. D11456

26. Us9270353, 17

27. H3c

28. N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5- Cyanopyridine-2-carboxamide

29. N-(3-((4s)-2-amino-4-methyl-4h-1,3-thiazin-4-yl)-4-fluorophenyl)-5-cyano-2-pyridinecarboxamide

2.4 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 367.4 g/mol
Molecular Formula C18H14FN5OS
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass367.09030942 g/mol
Monoisotopic Mass367.09030942 g/mol
Topological Polar Surface Area130 Ų
Heavy Atom Count26
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1