K-8794 - Moligand™ , Antagonist of ET B receptor, CAS No.K611308, Antagonist of ET B receptor

CAS: K611308 Cat. No.: K611308 PubChem CID: 9810112

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of ET B receptor

Names and Identifiers

• Canonical Smiles: COc1ccccc1Oc1c(OCCC(=O)Nc2c(C)cccc2C)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1
• IUPAC Name: 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
• InChIKey: MTNFANNLCUMCNB-UHFFFAOYSA-N
• INCHI: 1S/C36H38N6O6S/c1-23-11-9-12-24(2)30(23)39-29(43)19-22-47-35-31(48-28-14-8-7-13-27(28)46-6)32(40-34(41-35)33-37-20-10-21-38-33)42-49(44,45)26-17-15-25(16-18-26)36(3,4)5/h7-18,20-21H,19,22H2,1-6H3,(H,39,43)(H,40,41,42)
• Isomeric SMILES: CC1=C(C(=CC=C1)C)NC(=O)CCOC2=NC(=NC(=C2OC3=CC=CC=C3OC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C)C5=NC=CC=N5
• PubChem CID: 9810112

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyrimidines and oligopyrimidines
• Alternative Parents: Diarylethers Benzenesulfonamides Phenylpropanes Anilides Benzenesulfonyl compounds m-Xylenes Phenoxy compounds Anisoles N-arylamides Methoxybenzenes Alkyl aryl ethers Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bipyrimidine - Diaryl ether - Benzenesulfonamide - Phenylpropane - Anilide - Benzenesulfonyl group - Xylene - Anisole - Phenoxy compound - Methoxybenzene - N-arylamide - M-xylene - Phenol ether - Alkyl aryl ether - Organosulfonic acid amide - Imidolactam - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Ether - Azacycle - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyrimidines and oligopyrimidines. These are organic compounds containing two or more pyrimidine rings directly linked to each other. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

EDNRB Tclin Endothelin receptor type B (1 Activities)

Discover Target: EDNRB

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