Benzoic acid, 4-(((2,3-dihydro-6-((2-methylpropyl)(2-thiazolylsulfonyl)amino)-1H-inden-5-yl)oxy)methyl)-3-methyl- , Prostanoid EP1 receptor antagonist, CAS No.459842-29-6, Prostanoid EP1 receptor antagonist

CAS: 459842-29-6 Cat. No.: B671153 Molecular Weight: 500.6 PubChem CID: 23106477

Synonyms

ONO-8539 | DB15325 | 3-methyl-4-((6-(2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino)-2,3-dihydro-1-(H)-inden-5-yl)oxymethyl)benzoic acid | US9181187, Compound A | 94W010PZ1Z | SCHEMBL214853 | Benzoic acid, 4-(((2,3-dihydro-6-((2-methylpropyl)(2-thiazolylsu

Storage

Room temperature

Specifications

Synonyms

ONO-8539 | DB15325 | 3-methyl-4-((6-(2-methylpropyl(1, 3-thiazol-2-ylsulfonyl)amino)-2, 3-dihydro-1-(H)-inden-5-yl)oxymethyl)benzoic acid | US9181187, Compound A | 94W010PZ1Z | SCHEMBL214853 | Benzoic acid, 4-(((2, 3-dihydro-6-((2-methylpropyl)(2-thiazolylsu

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Prostanoid EP1 receptor antagonist

Product Properties

• ALogP: 5.5

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)C(=O)O)COC2=C(C=C3CCCC3=C2)N(CC(C)C)S(=O)(=O)C4=NC=CS4
• IUPAC Name: 3-methyl-4-[[6-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
• InChIKey: ALLLQQUASFFEKP-UHFFFAOYSA-N
• INCHI: 1S/C25H28N2O5S2/c1-16(2)14-27(34(30,31)25-26-9-10-33-25)22-12-18-5-4-6-19(18)13-23(22)32-15-21-8-7-20(24(28)29)11-17(21)3/h7-13,16H,4-6,14-15H2,1-3H3,(H,28,29)
• Isomeric SMILES: CC1=C(C=CC(=C1)C(=O)O)COC2=C(C=C3CCCC3=C2)N(CC(C)C)S(=O)(=O)C4=NC=CS4
• PubChem CID: 23106477
• Molecular Weight: 500.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Indanes Benzoic acids Benzoyl derivatives Toluenes Alkyl aryl ethers Organosulfonamides Thiazoles Heteroaromatic compounds Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Indane - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Toluene - Alkyl aryl ether - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Mechanisms of Action