(S)-2-(5-(3-(4-(4-ETHYLTHIAZOL-2-YL)-2-PROPYLPHENOXY)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 WCDXSIMIKBDXKI-FQEVSTJZSA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(CC)cs4
InChI
InChI=1S/C28H33NO4S/c1-3-6-21-15-22(28-29-23(4-2)18-34-28)9-12-26(21)33-14-5-13-32-24-10-11-25-19(16-24)7-8-20(25)17-27(30)31/h9-12,15-16,18,20H,3-8,13-14,17H2,1-2H3,(H,30,31)/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H33NO4S
Molecular Weight 479.63
AlogP 6.72
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 96.89
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 1
6802992.62 - - - -
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
90907559.74 - - - -
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
22387211.39 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
6802992.62-90907559.74 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL373813
PubChem 16110486
SureChEMBL SCHEMBL3023128
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