BI-671800

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Synonyms
Status
Molecule Category Free-form
UNII 721F767LHB

Structure

InChI Key XEOSTBFUCNZKGS-UHFFFAOYSA-N
Smiles CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O
InChI
InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26F3N5O3
Molecular Weight 501.51
AlogP 4.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 98.66
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
G protein-coupled receptor 44 antagonist ANTAGONIST PubMed PubMed
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
- 42-744 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 42-744 - - -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL551813
DrugBank DB12524
FDA SRS 721F767LHB
PubChem 45270144
SureChEMBL SCHEMBL525024
ZINC ZINC000006717478
CONTENTS