ETALOCIB

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Synonyms
Status
Molecule Category Free-form
UNII THY6RIW44R
EPA CompTox DTXSID70167073

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

Pharmacology

Mechanism of Action Action Reference
Leukotriene B4 receptor 1 antagonist ANTAGONIST PubMed Wikipedia DOI
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) Leukotriene receptor
- 3.3 - 6.6-25 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 6.6 -
Homo sapiens
- 3.9-20 - - -

Target Conservation

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

Cross References

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