Structure

InChI Key YFIZRWPXUYFCSN-UHFFFAOYSA-N
Smiles CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O
InChI
InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H33FO6
Molecular Weight 544.62
AlogP 8.05
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 85.22
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 40.0

Bioactivity

Mechanism of Action Action Reference
Leukotriene B4 receptor 1 antagonist ANTAGONIST PubMed Wikipedia DOI
Protein: Peroxisome proliferator-activated receptor gamma

Description: Peroxisome proliferator-activated receptor gamma

Organism : Homo sapiens

P37231 ENSG00000132170
Protein: Leukotriene B4 receptor 1

Description: Leukotriene B4 receptor 1

Organism : Homo sapiens

Q15722 ENSG00000213903
Assay Description Organism Bioactivity Reference
Compound was tested in vitro inhibitory activity against LTB4 induced Ca mobilization Homo sapiens 20.0 nM
Compound was tested in vitro inhibitory activity against human neutrophil CD11b/CD18. Homo sapiens 3.9 nM
Inhibition of LTB4 induced expression of human neutrophil integrin CD11b/CD18. None 3.3 nM
Binding affinity towards Leukotriene B4 receptor guinea pig lung membrane using [3H]LTB4 as radioligand Cavia porcellus 6.6 nM
Binding affinity towards human LTB4 receptor measured as inhibition of binding of [3H]LTB4 to isolated human neutrophils None 17.0 nM
Compound was tested for inhibitory activity against human neutrophil LTB4 receptor binding None 25.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL329123
DrugBank DB12850
FDA SRS THY6RIW44R
Guide to Pharmacology 2948
PubChem 177941
SureChEMBL SCHEMBL1649516
ZINC ZINC000003930629