{(1S)-5-[3-(2-ETHOXY-4-METHYLPHENOXY)PROPOXY]-2,3-DIHYDRO-1H-INDEN-1-YL}ACETIC 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 OKYICBFIEIXCLZ-SFHVURJKSA-N
Smiles CCOc1cc(C)ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2
InChI
InChI=1S/C23H28O5/c1-3-26-22-13-16(2)5-10-21(22)28-12-4-11-27-19-8-9-20-17(14-19)6-7-18(20)15-23(24)25/h5,8-10,13-14,18H,3-4,6-7,11-12,15H2,1-2H3,(H,24,25)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28O5
Molecular Weight 384.47
AlogP 4.81
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 64.98
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

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 2
454548260.38 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
812830.52 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
812830.52-454548260.38 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220430
PubChem 16110518
SureChEMBL SCHEMBL1400329
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