Cilofexor

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Also known as: 1418274-28-8, Gs-9674, Cilofexor [inn], Px104, Yun2306954, 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid

Molecular Formula

C₂₈H₂₂Cl₃N₃O₅

Molecular Weight

586.8 g/mol

InChI Key

KZSKGLFYQAYZCO-UHFFFAOYSA-N

FDA UNII

YUN2306954

Cilofexor is under investigation in clinical trial NCT02943447 (Safety, Tolerability, and Efficacy of Cilofexor in Adults With Primary Biliary Cholangitis Without Cirrhosis).

1 2D Structure

Cilofexor

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)

2.1.3 InChI Key

KZSKGLFYQAYZCO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)C5(CN(C5)C6=NC=CC(=C6)C(=O)O)O)Cl

2.2 Other Identifiers

2.2.1 UNII

YUN2306954

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl)methoxy)phenyl)-3-hydroxy-1-azetidinyl)isonicotinic Acid

2. 2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)phenyl)-3-hydroxyazetidin-1-yl)isonicotinic Acid

2.3.2 Depositor-Supplied Synonyms

1. 1418274-28-8

2. Gs-9674

3. Cilofexor [inn]

4. Px104

5. Yun2306954

6. 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]pyridine-4-carboxylic Acid

7. Gs 9674

8. 2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)phenyl)-3-hydroxyazetidin-1-yl)isonicotinic Acid

9. 2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)-3-hydroxy-1-azetidinyl)-4-pyridinecarboxylic Acid

10. 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic Acid

11. 4-pyridinecarboxylic Acid, 2-(3-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl)methoxy)phenyl)-3-hydroxy-1-azetidinyl)-

12. 2-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-4-isoxazolyl]methoxy]phenyl]-3-hydroxy-1-azetidinyl]-4-pyridinecarboxylic Acid

13. Cilofexor (gs(c)\9674)

14. Chembl4297613

15. Schembl14641986

16. Unii-yun2306954

17. Gtpl10644

18. Gs 9674 [who-dd]

19. Bcp29283

20. Bdbm50511109

21. Gs9674

22. S6547

23. Db15168

24. Ac-35893

25. Example 13/9 [us10485795b2]

26. Hy-109083

27. Cs-0039260

28. F78361

29. A927993

30. 2163097-55-8

2.4 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₂Cl₃N₃O₅
Molecular Weight	586.8 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	585.062504 g/mol
Monoisotopic Mass	585.062504 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	867
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