Structure

InChI Key PIDSZXPFGCURGN-UHFFFAOYSA-N
Smiles CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
InChI
InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14ClNO2
Molecular Weight 251.71
AlogP 2.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 40.54
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase inhibitor INHIBITOR PubMed PubMed

Target Conservation

Protein: Cyclooxygenase

Description: Prostaglandin G/H synthase 1

Organism : Homo sapiens

P23219 ENSG00000095303
Protein: Cyclooxygenase

Description: Prostaglandin G/H synthase 2

Organism : Homo sapiens

P35354 ENSG00000073756

Cross References

Resources Reference
ChEBI 135028
ChEMBL CHEMBL188952
DrugBank DB13722
DrugCentral 2213
FDA SRS T7KN291890
PubChem 35935
SureChEMBL SCHEMBL24311