SB-756050 - ≥99% , CAS No.447410-57-3

CAS: 447410-57-3 Cat. No.: S413609 分子式: C₂₁H₂₈N₂O₈S₂ 分子量: 500.59 PubChem CID: 1520267

GRADE & PURITY ≥99%

Synonyms

AKOS002288258 | HY-102016 | Oprea1_447981 | VU0093533-2 | EU-0041636 | STK354135 | SB 756050 | SB-050 | SB756050 | SB-756050 | Z223304562 | 1,4-bis((3,4-dimethoxyphenyl)sulfonyl)-1,4-diazepane | 1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-1,4-diazepane | SR-01

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

SB-756050 SB-756050 is a selective TGR5 agonist (EC50 = 1.3 μM for the human receptor).

Targets

TGR5

Specifications

同義語

AKOS002288258 | HY-102016 | Oprea1_447981 | VU0093533-2 | EU-0041636 | STK354135 | SB 756050 | SB-050 | SB756050 | SB-756050 | Z223304562 | 1,4-bis((3,4-dimethoxyphenyl)sulfonyl)-1,4-diazepane | 1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-1,4-diazepane | SR-01

仕様と純度

≥99%

生化学的・生理学的メカニズム

SB-756050 is a selective TGR5 agonist (EC50 = 1.3 μM for the human receptor).

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。

純度

≥99%

製品の性質

• ALogP: 1.527
• 回転可能な結合: 8

名前と識別子

• パブケム・シド: 504760571
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504760571
• カノニカル・スマイル: COC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC)OC
• IUPAC Name: 1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]-1,4-diazepane
• InChIKey: GJUFPAZNBPFNRI-UHFFFAOYSA-N
• INCHI: 1S/C21H28N2O8S2/c1-28-18-8-6-16(14-20(18)30-3)32(24,25)22-10-5-11-23(13-12-22)33(26,27)17-7-9-19(29-2)21(15-17)31-4/h6-9,14-15H,5,10-13H2,1-4H3
• 異性体SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N2CCCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)OC)OC)OC
• PubChem CID: 1520267
• 分子量: 500.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Dimethoxybenzenes Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers 1,4-diazepanes Organosulfonamides Sulfonyls Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - O-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - 1,4-diazepane - Alkyl aryl ether - Diazepane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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）

GPBAR1 Tchem G-protein coupled bile acid receptor 1 (1723 Activities)

Discover Target: GPBAR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (199.76 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 199.764278151781
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 500.600 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 500.129 Da
• Monoisotopic Mass: 500.129 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 758.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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