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CHEMISTRY
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2 Drugs in Development

2 Drugs in Development

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Chemistry

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Also known as: Setogepram, Fezagepras, 1002101-19-0, Pbi-4050, Benzeneacetic acid, 3-pentyl-, (3-pentylphenyl)acetic acid

Molecular Formula

C₁₃H₁₈O₂

Molecular Weight

206.28 g/mol

InChI Key

PEGQOIGYZLJMIB-UHFFFAOYSA-N

FDA UNII

879OVM0Y1S

Setogepram is under investigation in clinical trial NCT03184584 (Open-Label Rollover Study of PBI 4050 in Subjects With Alstrm Syndrome).

1 2D Structure

Fezagepras

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-pentylphenyl)acetic acid

2.1.2 InChI

InChI=1S/C13H18O2/c1-2-3-4-6-11-7-5-8-12(9-11)10-13(14)15/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)

2.1.3 InChI Key

PEGQOIGYZLJMIB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCC1=CC(=CC=C1)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

879OVM0Y1S

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3-pentylphenyl)acetic Acid

2. Benzeneacetic Acid, 3-pentyl-

3. Pbi-4050

4. Setogepram

2.3.2 Depositor-Supplied Synonyms

1. Setogepram

2. Fezagepras

3. 1002101-19-0

4. Pbi-4050

5. Benzeneacetic Acid, 3-pentyl-

6. (3-pentylphenyl)acetic Acid

7. 3-pentylbenzeneacetic Acid

8. 879ovm0y1s

9. 1002101-19-0 (free Acid)

10. Fezagepras [inn]

11. Unii-879ovm0y1s

12. 2-(3-pentylphenyl)aceticacid

13. Schembl289216

14. Chembl4297635

15. Gtpl10043

16. Pbi4050

17. Cqb10119

18. Bdbm50548388

19. Zinc113492390

20. Db15447

21. Hy-100775a

22. As-59875

23. Cs-0062694

24. C90270

25. Q27895887

2.4 Create Date

2008-03-17

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈O₂
Molecular Weight	206.28 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	206.130679813 g/mol
Monoisotopic Mass	206.130679813 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	189
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