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CHEMISTRY
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DEVELOPMENTS

1 Drugs in Development

1 Drugs in Development

Synopsis

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Chemistry

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Also known as: Icanbelimod, 1514888-56-2, S1p-receptor-agonist-1, Icanbelimod [inn], Yun88562, Ar507630

Molecular Formula

C₂₃H₂₄FN₃O₃

Molecular Weight

409.5 g/mol

InChI Key

YBIFMTGYWXNIRZ-UHFFFAOYSA-N

FDA UNII

J055N05PGQ

1 2D Structure

S1p receptor agonist 1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29)

2.1.3 InChI Key

YBIFMTGYWXNIRZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC(=C(C=C3)CN4CC(C4)C(=O)O)F

2.2 Other Identifiers

2.2.1 UNII

J055N05PGQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Icanbelimod

2. 1514888-56-2

3. S1p-receptor-agonist-1

4. Icanbelimod [inn]

5. Yun88562

6. Ar507630

7. Ar-507630

8. J055n05pgq

9. 1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic Acid

10. 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)methyl)-3-azetidine Carboxylic Acid

11. 1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic Acid

12. 3-azetidinecarboxylic Acid, 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)methyl)-

13. 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4- Oxadiazol-3-yl)phenyl)methyl)azetidine-3-carboxylic Acid

14. 1-[(2-fluoro-4-{5-[4-(2-methylpropyl)phenyl]-1,2,4- Oxadiazol-3-yl}phenyl)methyl]azetidine-3-carboxylic Acid

15. 7i4

16. S1p-agonist-1

17. Unii-j055n05pgq

18. Chembl4097139

19. Schembl16591177

20. Gtpl12098

21. Bcp31070

22. Ex-a2486

23. Akos037515529

24. Cs-6254

25. Compound 2 [wo2015039587a1]

26. Ms-27049

27. Hy-101265

28. F85514

29. 1-(2-fluoro-4-(5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic Acid

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₄FN₃O₃
Molecular Weight	409.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.5
Heavy Atom Count	30
Formal Charge	0
Complexity	578
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