NTP42 - Moligand™ , Antagonist of TP receptor, CAS No.N612431, Antagonist of TP receptor

CAS: N612431 Cat. No.: N612431 PubChem CID: 124147085

GRADE & PURITY Moligand™

Synonyms

EX-A3183 | ZB1624 | N-(tert-Butylcarbamoyl)-5-cyano-2-((4'-(difluoromethoxy)-[1,1'-biphenyl]-3-yl)oxy)benzenesulfonamide | MS-29570 | UNII-2057H3EG0S | 2057H3EG0S | NTP 42;NTP-42 | GTPL11537 | 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenox

Storage

Room temperature

Specifications

同義語

EX-A3183 | ZB1624 | N-(tert-Butylcarbamoyl)-5-cyano-2-((4'-(difluoromethoxy)-[1,1'-biphenyl]-3-yl)oxy)benzenesulfonamide | MS-29570 | UNII-2057H3EG0S | 2057H3EG0S | NTP 42;NTP-42 | GTPL11537 | 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenox

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Antagonist of TP receptor

名前と識別子

• カノニカル・スマイル: N#Cc1ccc(c(c1)S(=O)(=O)NC(=O)NC(C)(C)C)Oc1cccc(c1)c1ccc(cc1)OC(F)F
• IUPAC Name: 1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfonylurea
• InChIKey: RIIKDGPBTPECSW-UHFFFAOYSA-N
• INCHI: 1S/C25H23F2N3O5S/c1-25(2,3)29-24(31)30-36(32,33)22-13-16(15-28)7-12-21(22)34-20-6-4-5-18(14-20)17-8-10-19(11-9-17)35-23(26)27/h4-14,23H,1-3H3,(H2,29,30,31)
• 異性体SMILES: CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CC(=C1)C#N)OC2=CC=CC(=C2)C3=CC=C(C=C3)OC(F)F
• PubChem CID: 124147085

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Biphenyls and derivatives Diarylethers Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Benzonitriles Sulfonylureas Organosulfonic acids and derivatives Aminosulfonyl compounds Organic carbonic acids and derivatives Nitriles Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Biphenyl - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Benzonitrile - Sulfonylurea - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carbonic acid derivative - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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）

TBXA2R Tclin Thromboxane A2 receptor (0 Activities)

Discover Target: TBXA2R

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

化学的性質と物理的性質

• 分子量: 515.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 515.133 Da
• Monoisotopic Mass: 515.133 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 888.000
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is N612431. InChIKey RIIKDGPBTPECSW-UHFFFAOYSA-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.