[(S)-6-(3-BENZHYDRYL-6-OXO-6H-PYRIDAZIN-1-YLMETHYL)-5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YLOXY]-ACETIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII 1H463450OS
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FFRFCEJVGONUHG-NRFANRHFSA-N
Smiles OC(=O)COc1cccc2C[C@@H](CN3N=C(C=CC3=O)C(c4ccccc4)c5ccccc5)CCc12
InChI
InChI=1S/C30H28N2O4/c33-28-17-16-26(30(22-8-3-1-4-9-22)23-10-5-2-6-11-23)31-32(28)19-21-14-15-25-24(18-21)12-7-13-27(25)36-20-29(34)35/h1-13,16-17,21,30H,14-15,18-20H2,(H,34,35)/t21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H28N2O4
Molecular Weight 480.55
AlogP 5.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 79.2
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

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
- 81 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 81 - - -

Cross References

Resources Reference
ChEMBL CHEMBL94751
FDA SRS 1H463450OS
PubChem 9934864
SureChEMBL SCHEMBL7776667
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