Elobixibat

Synopsis, Chemistry

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Also known as: 439087-18-0, Azd7806, Azd-7806, 865uek4ejc, A-3309, Glycine, (2r)-n-(2-((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl)oxy)acetyl)-2-phenylglycyl-

Molecular Formula

C₃₆H₄₅N₃O₇S₂

Molecular Weight

695.9 g/mol

InChI Key

XFLQIRAKKLNXRQ-UUWRZZSWSA-N

FDA UNII

865UEK4EJC

Elobixibat has been used in trials studying the treatment and basic science of Dyslipidemia, Constipation, Chronic Constipation, Functional Constipation, and Chronic Idiopathic Constipation.

1 2D Structure

Elobixibat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-16,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid

2.1.2 InChI

InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1

2.1.3 InChI Key

XFLQIRAKKLNXRQ-UUWRZZSWSA-N

2.1.4 Canonical SMILES

CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)NC(C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC

2.1.5 Isomeric SMILES

CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC

2.2 Other Identifiers

2.2.1 UNII

865UEK4EJC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. A3309

2.3.2 Depositor-Supplied Synonyms

1. 439087-18-0

2. Azd7806

3. Azd-7806

4. 865uek4ejc

5. A-3309

6. Glycine, (2r)-n-(2-((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl)oxy)acetyl)-2-phenylglycyl-

7. Goofice

8. (r)-(2-(2-((3,3-dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-8-yl)oxy)acetamido)-2-phenylacetyl)glycine

9. 2-[[(2r)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic Acid

10. Elobixibat [inn]

11. Azd 7806

12. Elobixibat [usan:inn]

13. Unii-865uek4ejc

14. Ajg533

15. Elobixibat [mi]

16. Elobixibat (usan/inn)

17. Elobixibat [usan]

18. A 3309

19. Elobixibat [who-dd]

20. Gtpl9996

21. Schembl1183501

22. Chembl3039515

23. Bdbm77088

24. Dtxsid00195985

25. Ex-a5983

26. Db12486

27. Hy-15790

28. Cs-0009139

29. J3.548.450g

30. D10796

31. Us9694018, 14

32. Q5367035

33. ((2r)-2-(2-((3,3-dibutyl-7-(methylsulfanyl)-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1h-1.lambda.6,5-benzothiazepin-8-yl)oxy)acetamido)-2-phenylacetamido)acetic Acid

34. 2-[[(2r)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydrobenzo[b][1,4]thiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic Acid

35. Glycine, (2r)-n-(((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl)oxy)acetyl)-2-phenylglycyl-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₄₅N₃O₇S₂
Molecular Weight	695.9 g/mol
XLogP3	7.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	16
Exact Mass	695.26989313 g/mol
Monoisotopic Mass	695.26989313 g/mol
Topological Polar Surface Area	176 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1