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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

Atabecestat

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 Formula	C₁₈H₁₄FN₅OS
Molecular Weight	367.4 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	367.09030942 g/mol
Monoisotopic Mass	367.09030942 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	659
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