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

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

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of TP receptor

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric 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
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

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

Associated Targets(Human)

TBXA2R Tclin Thromboxane A2 receptor (0 Activities)

Discover Target: TBXA2R

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

Chemical and Physical Properties

• Molecular Weight: 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