[(1S)-5-{3-[4-(5,6-DIHYDRO-4H-CYCLOPENTA[D]1,3THIAZOL-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 IELCDGLGXNKKIF-SFHVURJKSA-N
Smiles COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5CCCc5s4
InChI
InChI=1S/C27H29NO5S/c1-31-24-15-19(27-28-22-4-2-5-25(22)34-27)8-11-23(24)33-13-3-12-32-20-9-10-21-17(14-20)6-7-18(21)16-26(29)30/h8-11,14-15,18H,2-7,12-13,16H2,1H3,(H,29,30)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29NO5S
Molecular Weight 479.59
AlogP 5.29
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 106.12
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
18866876.21 - - - -
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
243904604.99 - - - -
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
8709635.9 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
8709635.9-243904604.99 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL222248
PubChem 10457843
SureChEMBL SCHEMBL1400371
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