[(1S)-5-{3-[4-(4-ETHYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC ACID

/static/temp/default.svg Search structure
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 YVTAAESLMBHKDQ-SFHVURJKSA-N
Smiles CCc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2
InChI
InChI=1S/C26H29NO5S/c1-3-20-16-33-26(27-20)19-7-10-23(24(14-19)30-2)32-12-4-11-31-21-8-9-22-17(13-21)5-6-18(22)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 C26H29NO5S
Molecular Weight 467.58
AlogP 5.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 106.12
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

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
3937313.54 - - - -
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
400000007.99 - - - -
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
15488166.19 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3937313.54-400000007.99 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220557
PubChem 10254028
SureChEMBL SCHEMBL1400349
CONTENTS