(S)-2-(5-(3-(4-(5,6-DIHYDRO-4H-CYCLOPENTA[D]THIAZOL-2-YL)-2-PROPYLPHENOXY)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 FQTHEIJACHCXRP-FQEVSTJZSA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5CCCc5s4
InChI
InChI=1S/C29H33NO4S/c1-2-5-21-16-22(29-30-25-6-3-7-27(25)35-29)10-13-26(21)34-15-4-14-33-23-11-12-24-19(17-23)8-9-20(24)18-28(31)32/h10-13,16-17,20H,2-9,14-15,18H2,1H3,(H,31,32)/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H33NO4S
Molecular Weight 491.64
AlogP 6.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 96.89
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 35.0

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 2
285739315.48 - - - -
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
10715193.05 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
10715193.05-285739315.48 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220223
PubChem 10323352
SureChEMBL SCHEMBL3117156
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