Structure

InChI Key BHLXTPHDSZUFHR-UHFFFAOYSA-N
Smiles CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChI
InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20N2O5
Molecular Weight 380.4
AlogP 2.38
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 111.62
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Phospholipase A2 group IIA inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 7-750 - - -
Enzyme
- 7-750 - - -
Unclassified protein
- 114-131 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7-750 - - -
Mus musculus
- 70-750 - - -
Sus scrofa
- 48 - - -

Target Conservation

Protein: Phospholipase A2 group IIA

Description: Phospholipase A2, membrane associated

Organism : Homo sapiens

P14555 ENSG00000188257

Cross References

Resources Reference
ChEMBL CHEMBL148674
DrugBank DB11909
FDA SRS 2Q3P98DATH
Guide to Pharmacology 9657
PDB VRD
PubChem 155815
SureChEMBL SCHEMBL26726
ZINC ZINC000001543773