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Chemistry

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Also known as: 1187451-19-9, De-117, Omidenepag isopropyl [usan], G0g0h52u6k, Propan-2-yl n-(6-((n-((4-(1h-pyrazol-1-yl)phenyl)methyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)glycinate, Omidenepag isopropyl (jan)

Molecular Formula

C₂₆H₂₈N₆O₄S

Molecular Weight

520.6 g/mol

InChI Key

VIQCWEGEHRBLAC-UHFFFAOYSA-N

FDA UNII

G0G0H52U6K

Omidenepag isopropyl is under investigation in clinical trial NCT02179008 (Multi-center Phase II Study Assessing the Safety and Efficacy of DE-117 Ophthalmic Solution in Subjects With Primary Open-angle Glaucoma or Ocular Hypertension).

1 2D Structure

Omidenepag Isopropyl

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetate

2.1.2 InChI

InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)

2.1.3 InChI Key

VIQCWEGEHRBLAC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)CNC1=CC=CC(=N1)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4

2.2 Other Identifiers

2.2.1 UNII

G0G0H52U6K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Glycine, N-(6-((((4-(1h-pyrazol-1-yl)phenyl)methyl)(3-pyridinylsulfonyl)amino)methyl)-2-pyridinyl)-, 1-methylethyl Ester

2. Isopropyl N-(6-(((4-(1h-pyrazol-1-yl)benzyl)(3-pyridinylsulfonyl)amino)methyl)-2-pyridinyl)glycinate

2.3.2 Depositor-Supplied Synonyms

1. 1187451-19-9

2. De-117

3. Omidenepag Isopropyl [usan]

4. G0g0h52u6k

5. Propan-2-yl N-(6-((n-((4-(1h-pyrazol-1-yl)phenyl)methyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)glycinate

6. Omidenepag Isopropyl (jan)

7. Omidenepag Isopropyl [jan]

8. Glycine, N-(6-((((4-(1h-pyrazol-1-yl)phenyl)methyl)(3-pyridinylsulfonyl)amino)methyl)-2-pyridinyl)-, 1-methylethyl Ester

9. Glycine, N-[6-[[[[4-(1h-pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]-2-pyridinyl]-, 1-methylethyl Ester

10. Eybelis (tn)

11. Unii-g0g0h52u6k

12. Chembl4297666

13. Schembl15414827

14. Tqr1222

15. Dtxsid001106409

16. Bcp26206

17. Ex-a4371

18. Bdbm50506549

19. Omidenepag Isopropyl [who-dd]

20. At36244

21. Db15071

22. Sb18739

23. Hy-111406

24. Cs-0040499

25. Omdi;de-117; De 117; De117

26. D10966

27. Q27896252

28. Isopropyl 2-((6-((n-(4-(1h-pyrazol-1-yl)benzyl)pyridine-3-sulfonamido)methyl)pyridin-2-yl)amino)acetate

29. N-[6-[[[[4-(1h-pyrazol-1-yl)phenyl]methyl](3-pyridinylsulfonyl)amino]methyl]-2-pyridinyl]glycine 1-methylethyl Ester

30. Propan-2-yl 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetate

2.4 Create Date

2009-10-19

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₈N₆O₄S
Molecular Weight	520.6 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Exact Mass	520.18927457 g/mol
Monoisotopic Mass	520.18927457 g/mol
Topological Polar Surface Area	128 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	814
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