5-LO/mPGES1-IN-1 , CAS No.1492060-44-2

CAS: 1492060-44-2 Cat. No.: L1435109 PubChem CID: 72735056

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

5-LO/mPGES1-IN-1 (Compound 16) is a dual inhibitor of microsomal prostaglandin E2 synthase-1 ( mPGES-1 ) and 5-lipoxygenase ( 5-LO ). IC 50 values are 0.3 and 0.4 μM, respectively. 5-LO/mPGES1-IN-1 has anti-inflammatory activity.

Specifications

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

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=NC(=CS2)C3=CC4=CC=CC=C4C=C3
• IUPAC Name: 2-[4-chloro-6-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanyloctanoic acid
• InChIKey: BADFIDKPYNKNRT-UHFFFAOYSA-N
• INCHI: 1S/C25H25ClN4O2S2/c1-2-3-4-5-10-20(23(31)32)34-25-28-21(26)14-22(30-25)29-24-27-19(15-33-24)18-12-11-16-8-6-7-9-17(16)13-18/h6-9,11-15,20H,2-5,10H2,1H3,(H,31,32)(H,27,28,29,30)
• Isomeric SMILES: CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=NC(=CS2)C3=CC4=CC=CC=C4C=C3
• PubChem CID: 72735056

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Medium-chain fatty acids 2,4-disubstituted thiazoles Alkylarylthioethers Aminopyrimidines and derivatives Halogenated fatty acids Halopyrimidines Heterocyclic fatty acids Thia fatty acids Aryl chlorides 2-amino-1,3-thiazoles Imidolactams Heteroaromatic compounds Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Sulfenyl compounds Amines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Aryl thioether - Medium-chain fatty acid - 2,4-disubstituted 1,3-thiazole - Aminopyrimidine - Thia fatty acid - Heterocyclic fatty acid - Halopyrimidine - Alkylarylthioether - Halogenated fatty acid - Aryl chloride - Pyrimidine - Aryl halide - Fatty acid - Imidolactam - Fatty acyl - 1,3-thiazol-2-amine - Heteroaromatic compound - Azole - Thiazole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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