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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

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1 Drugs in Development

Synopsis

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Chemistry

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Also known as: 515138-06-4, Fonadelpar [usan], Nps-005, Sjp-0035, Fk5zad810z, 2-((3-(2-(4-isopropyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)ethyl)-5-methylbenzo[d]isoxazol-6-yl)oxy)acetic acid

Molecular Formula

C₂₅H₂₃F₃N₂O₄S

Molecular Weight

504.5 g/mol

InChI Key

WWKYLBGQYALEDL-UHFFFAOYSA-N

FDA UNII

FK5ZAD810Z

Fonadelpar is under investigation in clinical trial NCT03527212 (A Study to Assess the Safety and Effectiveness of SJP-0035 for the Treatment of Patients With Dry Eye Disease).

1 2D Structure

Fonadelpar

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]acetic acid

2.1.2 InChI

InChI=1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)

2.1.3 InChI Key

WWKYLBGQYALEDL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC2=C(C=C1OCC(=O)O)ON=C2CCC3=C(N=C(S3)C4=CC=C(C=C4)C(F)(F)F)C(C)C

2.2 Other Identifiers

2.2.1 UNII

FK5ZAD810Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 515138-06-4

2. Fonadelpar [usan]

3. Nps-005

4. Sjp-0035

5. Fk5zad810z

6. 2-((3-(2-(4-isopropyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)ethyl)-5-methylbenzo[d]isoxazol-6-yl)oxy)acetic Acid

7. 2-[[5-methyl-3-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]acetic Acid

8. Acetic Acid, 2-((5-methyl-3-(2-(4-(1-methylethyl)-2-(4-(trifluoromethyl)phenyl)-5-thiazolyl)ethyl)-1,2-benzisoxazol-6-yl)oxy)-

9. Unii-fk5zad810z

10. Fonadelpar [inn]

11. Fonadelpar (usan/inn)

12. Fonadelpar [who-dd]

13. Schembl1765984

14. Chembl3545186

15. Wwkylbgqyaledl-uhfffaoysa-n

16. Akos040741758

17. Sb18835

18. Hy-17633

19. Cs-0016824

20. D10880

21. (3-(2-(4-isopropyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolyl)ethyl-5-methyl-1,2-benzisoxazol-6-yl)oxyacetic Acid

22. 2-((5-methyl-3-(2-(4-(1-methylethyl)-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)ethyl)-1,2-benzisoxazol-6-yl)oxy)acetic Acid

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₃F₃N₂O₄S
Molecular Weight	504.5 g/mol
XLogP3	6.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	114
Heavy Atom Count	35
Formal Charge	0
Complexity	719
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