OC000459

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Synonyms
Status
Molecule Category Free-form
UNII 04XB9TB8OL
EPA CompTox DTXSID00234343

Structure

InChI Key FATGTHLOZSXOBC-UHFFFAOYSA-N
Smiles Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O
InChI
InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H17FN2O2
Molecular Weight 348.38
AlogP 4.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 55.12
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
G protein-coupled receptor 44 antagonist ANTAGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 550 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor
24 6-130 - 13 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
24 6-261 - 13 -
Rattus norvegicus
- 550 - - -

Target Conservation

Protein: G protein-coupled receptor 44
Description: Prostaglandin D2 receptor 2
Organism : Homo sapiens
Q9Y5Y4 ENSG00000183134

Cross References

Resources Reference
ChEMBL CHEMBL560993
DrugBank DB11900
FDA SRS 04XB9TB8OL
Guide to Pharmacology 9277
SureChEMBL SCHEMBL1782956
ZINC ZINC000043120334
CONTENTS