(S)-2-(4-(3-(1-(CARBOXYMETHYL)-2,3-DIHYDRO-1H-INDEN-5-YLOXY)PROPOXY)-3-PROPYLPHENYL)-4-(HYDROXYMETHYL)THIAZOLE-5-CARBOXYLIC 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 DZROKMVTHSSOLL-SFHVURJKSA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(CO)c(s4)C(=O)O
InChI
InChI=1S/C28H31NO7S/c1-2-4-19-13-20(27-29-23(16-30)26(37-27)28(33)34)7-10-24(19)36-12-3-11-35-21-8-9-22-17(14-21)5-6-18(22)15-25(31)32/h7-10,13-14,18,30H,2-6,11-12,15-16H2,1H3,(H,31,32)(H,33,34)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31NO7S
Molecular Weight 525.61
AlogP 5.31
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 154.41
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 37.0

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
154099.06 - - - -
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
154099.06-1148153.62 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL424933
PubChem 16110492
SureChEMBL SCHEMBL1400982
CONTENTS