Synonyms
Status
Molecule Category UNKNOWN
ATC M01AB03 M02AA21
UNII D8K2JPN18B
EPA CompTox DTXSID2043951

Structure

InChI Key UPSPUYADGBWSHF-UHFFFAOYSA-N
Smiles Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
InChI
InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15NO3
Molecular Weight 257.29
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 59.3
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Percent inhibition of collagen-induced platelet aggregation at a concentration of 100 uM Homo sapiens 85.0 %
Percent inhibition of collagen-induced platelet aggregation at a concentration of 20 uM Homo sapiens 74.0 %
percent inhibition of serotonin release from platelets at a concentration of 100 uM Homo sapiens 88.0 %
percent inhibition of serotonin release from platelets at a concentration of 20 uM Homo sapiens 90.0 %
Evaluated for the percentage inhibition by adjuvant arthritis test at a dose of 50 mg/kg administarted perorally Rattus norvegicus 34.0 %
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay Homo sapiens 90.0 nM
DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) Homo sapiens 41.0 nM
TP_TRANSPORTER: inhibition of PAH uptake (PAH: 2 uM, Tolmetin: 1000 uM) in Xenopus laevis oocytes Xenopus laevis 99.5 %

Related Entries

Cross References

Resources Reference
ChEBI 71941
ChEMBL CHEMBL1020
DrugBank DB00500
DrugCentral 2699
FDA SRS D8K2JPN18B
Human Metabolome Database HMDB0014643
Guide to Pharmacology 7311
KEGG C07149
PDB TLT
PharmGKB PA451721
PubChem 5509
SureChEMBL SCHEMBL3150
ZINC ZINC000000002191