2-ISOPROPOXY-3-(4-((5-O-TOLYL-1,2,4-OXADIAZOL-3-YL)METHOXY)PHENYL)PROPANOIC 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 LYKNWPZUOIVQJL-UHFFFAOYSA-N
Smiles CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccccc3C)cc1)C(=O)O
InChI
InChI=1S/C22H24N2O5/c1-14(2)28-19(22(25)26)12-16-8-10-17(11-9-16)27-13-20-23-21(29-24-20)18-7-5-4-6-15(18)3/h4-11,14,19H,12-13H2,1-3H3,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24N2O5
Molecular Weight 396.44
AlogP 3.94
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 94.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0

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 CHEMBL433306
PubChem 44316349
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