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Also known as: 1345982-69-5, Gsk2330672, Gsk-2330672, Iinerixibat, Linerixibat [usan], Chembl2387408

Molecular Formula

C₂₈H₃₈N₂O₇S

Molecular Weight

546.7 g/mol

InChI Key

CZGVOBIGEBDYTP-VSGBNLITSA-N

FDA UNII

386012Z45S

GSK2330672 has been investigated for the treatment of Diabetes Mellitus, Type 2.

1 2D Structure

Linerixibat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-16,4-benzothiazepin-8-yl]methylamino]pentanedioic acid

2.1.2 InChI

InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1

2.1.3 InChI Key

CZGVOBIGEBDYTP-VSGBNLITSA-N

2.1.4 Canonical SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C(=C2)CNC(CC(=O)O)CC(=O)O)OC)C(N1)C3=CC=CC=C3)CC

2.1.5 Isomeric SMILES

CCCC[C@@]1(CS(=O)(=O)C2=C(C=C(C(=C2)CNC(CC(=O)O)CC(=O)O)OC)[C@H](N1)C3=CC=CC=C3)CC

2.2 Other Identifiers

2.2.1 UNII

386012Z45S

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-((((3r,5r)-3-butyl-3-ethyl-7-(methyloxy)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl)methyl)amino)pentanedioic Acid

2. Gsk2330672

2.3.2 Depositor-Supplied Synonyms

1. 1345982-69-5

2. Gsk2330672

3. Gsk-2330672

4. Iinerixibat

5. Linerixibat [usan]

6. Chembl2387408

7. Linerixibat (usan)

8. 386012z45s

9. 3-[[(3r,5r)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2h-1lambda6,4-benzothiazepin-8-yl]methylamino]pentanedioic Acid

10. Pentanedioic Acid, 3-((((3r,5r)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl)methyl)amino)-

11. Unii-386012z45s

12. Pentanedioic Acid, 3-[[[(3r,5r)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl]methyl]amino]-

13. Linerixibat [inn]

14. Linerixibat [jan]

15. Linerixibat [who-dd]

16. Schembl2586025

17. Bcp17155

18. Ex-a1180

19. Vdc98269

20. Bdbm50434858

21. Mfcd28386358

22. Who 10729

23. Zinc96270862

24. Cs-5447

25. Db11729

26. Gsk 2330672

27. Ac-36158

28. As-35059

29. Hy-16643

30. D11539

31. Gsk 2330672;gsk-2330672

32. J-690137

33. Q27256749

34. 3-((((3r,5r)-3-butyl-3-ethyl-7-methoxy-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[f][1,4]thiazepin-8-yl)methyl)amino)pentanedioic Acid

35. 3-((((3r,5r)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro- 1h-1.lambda.6,4-benzothiazepin-8-yl)methyl)amino)pentanedioic Acid

36. 3-({[(3r,5r)-3-butyl-3-ethyl-7-(methyloxy)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-8-yl]methyl}amino)pentanedioic Acid

37. 3-[[[(3r,5r)-3-bu-3-et-2,3,4,5-tetrahydro-7-ome-1,1-dioxido-5-ph-1,4-benzothiazepin-8-yl]methyl]amino]pentanedioic Acid

38. 3-[[[(3r,5r)-3-butyl-3-ethyl-2,3,4,5-tetrahydro-7-methoxy-1,1-dioxido-5-phenyl-1,4-benzothiazepin-8-yl]methyl]amino]pentanedioic Acid

2.4 Create Date

2011-11-21

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₈N₂O₇S
Molecular Weight	546.7 g/mol
XLogP3	-1.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	13
Exact Mass	546.23997273 g/mol
Monoisotopic Mass	546.23997273 g/mol
Topological Polar Surface Area	150 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	870
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Treatment of primary biliary cholangitis

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