(S)-2-(5-(3-(4-(4-ETHOXY-5-ETHYLTHIAZOL-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 RJIACDQCZJMWDM-IBGZPJMESA-N
Smiles CCOc1nc(sc1CC)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2
InChI
InChI=1S/C28H33NO6S/c1-4-25-27(33-5-2)29-28(36-25)20-9-12-23(24(16-20)32-3)35-14-6-13-34-21-10-11-22-18(15-21)7-8-19(22)17-26(30)31/h9-12,15-16,19H,4-8,13-14,17H2,1-3H3,(H,30,31)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H33NO6S
Molecular Weight 511.63
AlogP 6.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 115.35
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

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
1923091.73 - - - -
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
185186788.4 - - - -
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
5623413.25 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1923091.73-185186788.4 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219609
PubChem 16110535
SureChEMBL SCHEMBL1400824
CONTENTS