N-(4-Chlorophenyl)-N-(3-oxo-cyclohex-1-enyl)acetamide - Moligand™ , Inhibitor of COX-1;Inhibitor of COX-2, CAS No.N609482, Inhibitor of COX-1;Inhibitor of COX-2

CAS: N609482 Cat. No.: N609482 PubChem CID: 139030527

GRADE & PURITY Moligand™

Synonyms

compound 9

Storage

Room temperature

Specifications

Synonyms

compound 9

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of COX-1;Inhibitor of COX-2

Names and Identifiers

• Canonical Smiles: CC(=O)N(c1ccc(cc1)Cl)C1=CC(=O)CCC1
• IUPAC Name: N-(4-Chlorophenyl)-N-(3-oxo-cyclohex-1-enyl)acetamide
• InChIKey: UOYMKJRPIIMBTR-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClNO2/c1-10(17)16(12-7-5-11(15)6-8-12)13-3-2-4-14(18)9-13/h5-9H,2-4H2,1H3
• Isomeric SMILES: CC(=O)N(C1=CC(=O)CCC1)C2=CC=C(C=C2)Cl
• PubChem CID: 139030527

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 P-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: P-haloacetanilides
• Alternative Parents: Cyclohexenones Chlorobenzenes Vinylogous amides Tertiary carboxylic acid amides Enones Acryloyl compounds Acetamides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-haloacetanilide - Cyclohexenone - Halobenzene - Chlorobenzene - Acetamide - Vinylogous amide - Alpha,beta-unsaturated ketone - Tertiary carboxylic acid amide - Enone - Acryloyl-group - Cyclic ketone - Ketone - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn para-substituted with a halogen atom.
• 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)

MT-CO2 Tchem Cytochrome c oxidase subunit 2 (1 Activities)

Discover Target: MT-CO2

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

PTGS1 Tclin Prostaglandin G/H synthase 1 (0 Activities)

Discover Target: PTGS1

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

PTGS2 Tclin Prostaglandin G/H synthase 2 (0 Activities)

Discover Target: PTGS2

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MT-CO1 Cytochrome c oxidase subunit 1 (72 Activities)

Discover Target: MT-CO1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action