Maralixibat chloride - ≥99% , Ileal bile acid transporter inhibitor, CAS No.228113-66-4, Ileal bile acid transporter inhibitor

CAS: 228113-66-4 Cat. No.: M650975 Molecular Weight: 710.41 PubChem CID: 9831642

GRADE & PURITY ≥99%

Synonyms

Maralixibat chloride | MARALIXIBAT CHLORIDE [INN] | LUM 001 | Livmarli | cloruro de maralixibat | UNII-V78M04F0XC | HY-16747 | (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,

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Maralixibat (SHP625) chloride is an orally active ileal bile acid transporter (IBAT) inhibitor. Maralixibat chloride can be used for the research of rare cholestatic liver diseases including Alagille syndrome (ALGS), progressive familial intrahepatic cholestasis (PFIC) and biliary atresia.

In Vivo

Maralixibat chloride reduces elevations in sBA levels, improves liver function, and reduces liver tissue damage, in a rat partial bile duct ligation model of cholestasis. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

Maralixibat chloride | MARALIXIBAT CHLORIDE [INN] | LUM 001 | Livmarli | cloruro de maralixibat | UNII-V78M04F0XC | HY-16747 | (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,

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Maralixibat (SHP625) chloride is an orally active ileal bile acid transporter (IBAT) inhibitor. Maralixibat chloride can be used for the research of rare cholestatic liver diseases including Alagille syndrome (ALGS), progressive familial intrahepatic chol

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Ileal bile acid transporter inhibitor

Purity

≥99%

Names and Identifiers

• Canonical 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-]
• 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-1lambda6-benzothiepin-4-ol;chloride
• InChIKey: POMVPJBWDDJCMP-RUKDTIIFSA-M
• 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
• 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-]
• PubChem CID: 9831642
• Molecular Weight: 710.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiepins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiepins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiepins
• Alternative Parents: Benzylamines Dialkylarylamines Phenol ethers Phenoxy compounds Phenylmethylamines Alkyl aryl ethers N-alkylpiperazines Aralkylamines Sulfones Tetraalkylammonium salts Secondary alcohols Trialkylamines Azacyclic compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiepin - Benzylamine - Phenol ether - Phenylmethylamine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Phenoxy compound - Aralkylamine - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Tetraalkylammonium salt - Quaternary ammonium salt - Sulfone - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Ether - Azacycle - Organic nitrogen compound - Amine - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic salt - Alcohol - Hydrocarbon derivative - Organic chloride salt - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiepins. These are organic compounds containing a benzene fused to a thiepine ring (a seven-membered ring with six carbon atoms and one sulfur atom).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SLC10A2 Tclin Ileal sodium/bile acid cotransporter (1 Activities)

Discover Target: SLC10A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (70.38 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 710.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 709.368 Da
• Monoisotopic Mass: 709.368 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3