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Chemistry

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Also known as: Bms-820836, Liafensine [usan], 1198790-53-2, R34id086z6, Liafensine (usan), Liafensine [usan:inn]

Molecular Formula

C₂₄H₂₂N₄

Molecular Weight

366.5 g/mol

InChI Key

VCIBGDSRPUOBOG-QFIPXVFZSA-N

FDA UNII

R34ID086Z6

Liafensine is under investigation in clinical trial NCT00892840 (Multiple-Ascending Dose Study).

1 2D Structure

Liafensine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazin-3-amine

2.1.2 InChI

InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)/t22-/m0/s1

2.1.3 InChI Key

VCIBGDSRPUOBOG-QFIPXVFZSA-N

2.1.4 Canonical SMILES

CN1CC(C2=C(C1)C=C(C=C2)C3=NN=C(C=C3)N)C4=CC5=CC=CC=C5C=C4

2.1.5 Isomeric SMILES

CN1C[C@H](C2=C(C1)C=C(C=C2)C3=NN=C(C=C3)N)C4=CC5=CC=CC=C5C=C4

2.2 Other Identifiers

2.2.1 UNII

R34ID086Z6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-(2-methyl-4-(2-naphthyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridazin-3-amine

2. Bms-820836

2.3.2 Depositor-Supplied Synonyms

1. Bms-820836

2. Liafensine [usan]

3. 1198790-53-2

4. R34id086z6

5. Liafensine (usan)

6. Liafensine [usan:inn]

7. Unii-r34id086z6

8. Bms 820836

9. Liafensine [inn]

10. Liafensine [who-dd]

11. Schembl1120067

12. Chembl2364614

13. Dtxsid60152610

14. Chebi:177531

15. Bdbm50459930

16. Db14878

17. D10443

18. Q18353685

19. (5)-6-(2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridazin-3-amine

20. (s)-6-(2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridazin-3-amine

21. 6-[(4s)-2-methyl-4-(2-naphthyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridazin-3-amine

22. 6-[(4s)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1h-isoquinolin-7-yl]pyridazin-3-amine

23. 3-pyridazinamine, 6-((4s)-1,2,3,4-tetrahydro-2-methyl-4-(2-naphthalenyl)-7-isoquinolinyl)-

24. 6-((4s)-2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridazin-3-amine

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₂N₄
Molecular Weight	366.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	366.18444672 g/mol
Monoisotopic Mass	366.18444672 g/mol
Topological Polar Surface Area	55 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	525
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