3-(4-((5-(4-CHLOROPHENYL)-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 GWIUJHBEHNTEIZ-UHFFFAOYSA-N
Smiles CC(C)OC(Cc1ccc(OCc2noc(n2)c3ccc(Cl)cc3)cc1)C(=O)O
InChI
InChI=1S/C21H21ClN2O5/c1-13(2)28-18(21(25)26)11-14-3-9-17(10-4-14)27-12-19-23-20(29-24-19)15-5-7-16(22)8-6-15/h3-10,13,18H,11-12H2,1-2H3,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClN2O5
Molecular Weight 416.85
AlogP 4.11
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
77090346.91 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
77090346.91 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL80671
PubChem 44316521
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