SB-756050 - ≥99% , CAS No.447410-57-3

CAS: 447410-57-3 Cat. No.: S413609 Formula: C₂₁H₂₈N₂O₈S₂ Molecular Weight: 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

Overview

Information

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

Targets

TGR5

Specifications

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

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Product Properties

• ALogP: 1.527
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 504760571
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760571
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 500.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (199.76 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 199.764278151781
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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