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Chemistry

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Also known as: Lopixibat chloride, 228113-66-4, Lum-001, Maralixibat chloride [usan], Lum001, Maralixibat (chloride)

Molecular Formula

C₄₀H₅₆ClN₃O₄S

Molecular Weight

710.4 g/mol

InChI Key

POMVPJBWDDJCMP-RUKDTIIFSA-M

FDA UNII

V78M04F0XC

1 2D Structure

Maralixibat Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-16-benzothiepin-4-ol;chloride

2.1.2 InChI

InChI=1S/C40H56N3O4S.ClH/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43;/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3;1H/q+1;/p-1/t38-,39-;/m1./s1

2.1.3 InChI Key

POMVPJBWDDJCMP-RUKDTIIFSA-M

2.1.4 Canonical SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]

2.1.5 Isomeric SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

V78M04F0XC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (4r,5r)-5-(4-((4-(4-aza-1-azoniabicyclo(2.2.2)octan-1-ylmethyl)phenyl)methoxy)phenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2h-16-benzothiepin-4-ol

2. Livmarli

3. Maralixibat

2.3.2 Depositor-Supplied Synonyms

1. Lopixibat Chloride

2. 228113-66-4

3. Lum-001

4. Maralixibat Chloride [usan]

5. Lum001

6. Maralixibat (chloride)

7. V78m04f0xc

8. 228113-66-4 (chloride)

9. Livmarli

10. Lum 001

11. 4-aza-1-azoniabicyclo(2.2.2)octane, 1-((4-((4-((4r,5r)-3,3-dibutyl-7-(dimethylamino)-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl)phenoxy)methyl)phenyl)methyl)-, Chloride (1:1)

12. Chembl17879

13. (4r,5r)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2h-1lambda6-benzothiepin-4-ol;chloride

14. 1-(4-((4-((4r,5r)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydrobenzo[b]thiepin-5-yl)phenoxy)methyl)benzyl)-1,4-diazabicyclo[2.2.2]octan-1-ium Chloride

15. Lopixibat Chloride [inn]

16. Unii-v78m04f0xc

17. Shp 625

18. Schembl6336189

19. Shp625

20. Maralixibat Chloride (usan/inn)

21. Dtxsid701337104

22. Maralixibat Chloride [inn]

23. Maralixibat Chloride [who-dd]

24. Hy-16747

25. Maralixibat Chloride [orange Book]

26. Cs-0012347

27. D10952

28. Q27291628

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₅₆ClN₃O₄S
Molecular Weight	710.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	13
Exact Mass	709.3680061 g/mol
Monoisotopic Mass	709.3680061 g/mol
Topological Polar Surface Area	78.5 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1080
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	2

4 Drug and Medication Information

4.1 Drug Indication

Treatment of Progressive Familial Intrahepatic Cholestasis

Treatment of Alagille syndrome

Treatment of biliary atresia

5 Pharmacology and Biochemistry

5.1 FDA Pharmacological Classification

5.1.1 Pharmacological Classes

Ileal Bile Acid Transporter Inhibitors [MoA]; Organic Anion Transporting Polypeptide 2B1 Inhibitors [MoA]; Ileal Bile Acid Transporter Inhibitor [EPC]

5.2 ATC Code

A - Alimentary tract and metabolism

A05 - Bile and liver therapy

A05A - Bile therapy

A05AX - Other drugs for bile therapy

A05AX04 - Maralixibat chloride

Drugs in Development