Linerixibat - ≥99% , Ileal bile acid transporter inhibitor, CAS No.1345982-69-5, Ileal bile acid transporter inhibitor

CAS: 1345982-69-5 Cat. No.: L648859 分子式: C₂₈H₃₈N₂O₇S 分子量: 546.68 EC番号: 876-203-0 PubChem CID: 53492727

GRADE & PURITY ≥99%

Synonyms

1-(2,5-Dimethoxy-phenylazo)-2-naphthol | GSK 2330672 | 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]- | WHO 10729 | 2-Methyl-1,4-benzenediamine sulfate (1:1) | MFCD2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Linerixibat (GSK2330672) is a highly potent, nonabsorbable and orally active apical sodium-dependent bile acid transporter (ASBT) inhibitor with an IC 50 of 42 nM human ASBT . Linerixibat can be used as lipid-lowering agent. Linerixibat has the potential for type 2 diabetes and Primary Biliary Cholangitis treatment

In Vitro

The zwitterionic, nonhygroscopic, crystalline salt form of Linerixibat (Compound 56) shows good aqueous solubility at pH 7.4 (>7 mg/mL), excellent thermal stability, and did not generate reactive or humanspecific metabolite, characteristics. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Linerixibat (GSK2330672; 0.05-10 mg/kg; oral gavage; twice daily; for 14 days; male ZDF rat) treatment lowers glucose in an animal model of type 2 diabetes . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male Zucker Diabetic Fatty (ZDF) rat Dosage: 0.05 mg/kg, 0.1 mg/kg, 0.5 mg/kg, 1 mg/kg, 5 mg/kg, 10 mg/kg Administration: Oral gavage; twice daily; for 14 days Result: Led to a 1.30-1.64% reduction in hemoglobin A1c (HbA1c), a greater than 50% reduction in nonfasted plasma glucose to below 200 mg/dL, and statistically significant higher plasma insulin.

Form:Solid

IC50& Target:IC50: 42 nM (Apical sodium-dependent bile acid transporter (ASBT))

Specifications

同義語

1-(2,5-Dimethoxy-phenylazo)-2-naphthol | GSK 2330672 | 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]- | WHO 10729 | 2-Methyl-1,4-benzenediamine sulfate (1:1) | MFCD2

仕様と純度

≥99%

生化学的・生理学的メカニズム

Linerixibat (GSK2330672) is a highly potent, nonabsorbable and orally active apical sodium-dependent bile acid transporter (ASBT) inhibitor with an IC 50 of 42 nM human ASBT . Linerixibat can be used as lipid-lowering agent. Linerixibat has the potential

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

Ileal bile acid transporter inhibitor

純度

≥99%

製品の性質

ALogP

-1.6

名前と識別子

カノニカル・スマイル

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

IUPAC Name

3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1\u03bb6,4-benzothiazepin-8-yl]methylamino]pentanedioic acid

InChIKey

CZGVOBIGEBDYTP-VSGBNLITSA-N

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

異性体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

代替CAS番号

1345982-69-5

PubChem CID

53492727

MeSH用語

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;GSK2330672

分子量

546.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzothiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzothiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazepines
• Alternative Parents: Anisoles Aralkylamines Amino fatty acids Alkyl aryl ethers Dicarboxylic acids and derivatives Benzene and substituted derivatives Sulfones Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazepine - Anisole - Phenol ether - Alkyl aryl ether - Amino fatty acid - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Fatty acyl - Sulfone - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
• 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

関連ターゲット（人間）

SLC10A2 Tclin Ileal sodium/bile acid cotransporter (2 Activities)

Discover Target: SLC10A2

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

SLC10A2 Tclin Ileal bile acid transporter (415 Activities)

Discover Target: SLC10A2

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関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

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Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Cynomolgus monkey (4946 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Intestine (514 Activities)

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Slc10a2 Ileal sodium/bile acid cotransporter (17 Activities)

Discover Target: Slc10a2

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 50 mg/mL (91.46 mM; Need ultrasonic)
• 分子量: 546.700 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 546.24 Da
• Monoisotopic Mass: 546.24 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 870.000
• 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: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1345982-69-5, the molecular formula is C28H38N2O7S, and the molecular weight is 546.68 g/mol. InChIKey CZGVOBIGEBDYTP-VSGBNLITSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.