Sitaxentan sodium - ≥98% , Endothelin receptor, ET-A/ET-B antagonist, CAS No.210421-74-2, Endothelin receptor, ET-A/ET-B antagonist

CAS: 210421-74-2 Cat. No.: S129853 Molecular Weight: 476.89 PubChem CID: 11477084

GRADE & PURITY ≥98%

Synonyms

Q27265587 | HMS3749C05 | Sitaxsentan (sodium) | SW219294-1 | HY-11103 | MDTNUYUCUYPIHE-UHFFFAOYSA-N | SITAXENTAN SODIUM [WHO-DD] | sodium;(4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide | TBC 1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Sitaxentan sodium salt

Specifications

Synonyms

Q27265587 | HMS3749C05 | Sitaxsentan (sodium) | SW219294-1 | HY-11103 | MDTNUYUCUYPIHE-UHFFFAOYSA-N | SITAXENTAN SODIUM [WHO-DD] | sodium;(4-chloro-3-methyl-1, 2-oxazol-5-yl)-[2-[2-(6-methyl-1, 3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide | TBC 1

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Sitaxsentan sodium (TBC11251 sodium salt) is an orally active, highly selective antagonist of endothelin A receptors.Highly potent, selective and competitive endothelin A receptor antagonist (IC 50 = 1.4 nM). Orally active. Antihypertensive agent. Active

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.

Action Type

ANTAGONIST

Mechanism of action

Endothelin receptor, ET-A/ET-B antagonist

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766470
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766470
• Canonical Smiles: CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)[N-]C4=C(C(=NO4)C)Cl)OCO2.[Na+]
• IUPAC Name: sodium;(4-chloro-3-methyl-1,2-oxazol-5-yl)-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophen-3-yl]sulfonylazanide
• InChIKey: MDTNUYUCUYPIHE-UHFFFAOYSA-N
• INCHI: 1S/C18H14ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7H,6,8H2,1-2H3;/q-1;+1
• Isomeric SMILES: CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)[N-]C4=C(C(=NO4)C)Cl)OCO2.[Na+]
• WGK Germany: 3
• RTECS: XN0296600
• PubChem CID: 11477084
• Molecular Weight: 476.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aryl alkyl ketones Aryl chlorides Benzenoids Thiophenes Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Isoxazoles Oxacyclic compounds Acetals Azacyclic compounds Organic metal halides Hydrocarbon derivatives Organic oxides Organic sodium salts Organic zwitterions Organochlorides Organonitrogen compounds Aldehydes Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Aryl ketone - Aryl alkyl ketone - Aryl chloride - Aryl halide - Benzenoid - Azole - Isoxazole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Sulfonyl - Thiophene - Ketone - Organic metal halide - Acetal - Organic alkali metal salt - Azacycle - Oxacycle - Organic salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic zwitterion - Organic oxide - Organic sodium salt - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three 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

Associated Targets(non-human)

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: DMSO 40 mg/mL Water <1 mg/mL Ethanol 20 mg/mL
• Molecular Weight: 476.900 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 475.988 Da
• Monoisotopic Mass: 475.988 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 726.000
• 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: 2

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