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Chemistry

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Also known as: Sam-531, 925448-93-7, Way-262531, Pf-05212365, Cerlapirdine [usan], N,n-dimethyl-3-[(3-naphthalen-1-ylsulfonyl-2h-indazol-5-yl)oxy]propan-1-amine

Molecular Formula

C₂₂H₂₃N₃O₃S

Molecular Weight

409.5 g/mol

InChI Key

NXQGEDVQXVTCDA-UHFFFAOYSA-N

FDA UNII

EK40PJ0V49

Cerlapirdine has been investigated for the treatment of Alzheimer Disease.

1 2D Structure

Cerlapirdine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-dimethyl-3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propan-1-amine

2.1.2 InChI

InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)

2.1.3 InChI Key

NXQGEDVQXVTCDA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCCOC1=CC2=C(NN=C2C=C1)S(=O)(=O)C3=CC=CC4=CC=CC=C43

2.2 Other Identifiers

2.2.1 UNII

EK40PJ0V49

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Sam-531

2. Way-262531

2.3.2 Depositor-Supplied Synonyms

1. Sam-531

2. 925448-93-7

3. Way-262531

4. Pf-05212365

5. Cerlapirdine [usan]

6. N,n-dimethyl-3-[(3-naphthalen-1-ylsulfonyl-2h-indazol-5-yl)oxy]propan-1-amine

7. Sam-531 Free Base

8. Ek40pj0v49

9. 925448-93-7 (free Base)

10. Cerlapirdine (usan)

11. Way-262,531

12. N,n-dimethyl-3-((3-(naphthalen-1-ylsulfonyl)-2h-indazol-5-yl)oxy)propan-1-amine

13. Cerlapirdine [usan:inn]

14. Unii-ek40pj0v49

15. Sam531

16. Sam 531

17. Pf-5212365

18. Cerlapirdine [inn]

19. Cerlapirdine [who-dd]

20. Gtpl7356

21. Schembl3534330

22. Chembl2103880

23. Schembl21381542

24. Dtxsid201137232

25. Db12229

26. Hy-14431

27. Cs-0003354

28. D10099

29. Q5064514

30. Dimethyl-{3-[3-(naphthalene-1-sulfonyl)-1h-indazol-5-yloxy]-propyl}-amine

31. 1-propanamine, N,n-dimethyl-3-((3-(1-naphthalenylsulfonyl)-1h-indazol-5-yl)oxy)-

32. N,n-dimethyl-3-((3-((naphthalen-1-yl)sulfonyl)-1h-indazol-5-yl)oxy)propan-1-amine

33. N,n-dimethyl-3-((3-(1-naphthylsulfonyl)-1h-indazol-5-yl)oxy)propan-1-amine

34. N,n-dimethyl-3-((3-(naphthalen-1-ylsulfonyl)-1h-indazol-5-yl)oxy)propan-1-amine

2.4 Create Date

2007-06-04

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₃N₃O₃S
Molecular Weight	409.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	409.14601278 g/mol
Monoisotopic Mass	409.14601278 g/mol
Topological Polar Surface Area	83.7 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	636
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