SETIPIPRANT

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Synonyms
Status
Molecule Category Free-form
UNII BHF20LA2GM
EPA CompTox DTXSID00235739

Structure

InChI Key IHAXLPDVOWLUOS-UHFFFAOYSA-N
Smiles O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChI
InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19FN2O3
Molecular Weight 402.43
AlogP 4.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 62.54
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
G protein-coupled receptor 44 antagonist ANTAGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor
- 6-340 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6-340 - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2386081
DrugBank DB12562
FDA SRS BHF20LA2GM
Guide to Pharmacology 10180
SureChEMBL SCHEMBL3089969
ZINC ZINC000091291806
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