(S)-2-(5-(3-(4-(4-ETHYLTHIAZOL-2-YL)PHENOXY)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 SXGLOSJUBOLIOB-IBGZPJMESA-N
Smiles CCc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2
InChI
InChI=1S/C25H27NO4S/c1-2-20-16-31-25(26-20)17-6-8-21(9-7-17)29-12-3-13-30-22-10-11-23-18(14-22)4-5-19(23)15-24(27)28/h6-11,14,16,19H,2-5,12-13,15H2,1H3,(H,27,28)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27NO4S
Molecular Weight 437.55
AlogP 5.33
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 96.89
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 31.0

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
781267.93 - - - -
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
227274127.92 - - - -
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
1148153.62 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
781267.93-227274127.92 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220635
PubChem 16110485
SureChEMBL SCHEMBL1400693
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