[(1S)-5-{3-[4-(4-ETHOXY-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]-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 WMOAALINFRTEGC-SFHVURJKSA-N
Smiles CCOc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2
InChI
InChI=1S/C26H29NO6S/c1-3-31-24-16-34-26(27-24)19-7-10-22(23(14-19)30-2)33-12-4-11-32-20-8-9-21-17(13-20)5-6-18(21)15-25(28)29/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,28,29)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29NO6S
Molecular Weight 483.58
AlogP 5.23
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 115.35
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

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
294116913.65 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
294116913.65 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220894
PubChem 9982759
SureChEMBL SCHEMBL1400468
CONTENTS