3-(4-((5-(4-ISOBUTYLPHENYL)-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)-2-ISOPROPOXYPROPANOIC ACID

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Molecule Category Free-form
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 ZRSZFRJAJVHKGU-UHFFFAOYSA-N
Smiles CC(C)Cc1ccc(cc1)c2onc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)n2
InChI
InChI=1S/C25H30N2O5/c1-16(2)13-18-5-9-20(10-6-18)24-26-23(27-32-24)15-30-21-11-7-19(8-12-21)14-22(25(28)29)31-17(3)4/h5-12,16-17,22H,13-15H2,1-4H3,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30N2O5
Molecular Weight 438.52
AlogP 5.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 94.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
25003453.62 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
25003453.62 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262884
PubChem 76330323
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