[(1S)-5-{3-[4-(4-ISOPROPOXY-1,3-THIAZOL-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 GOSXNLFAIVNWCX-IBGZPJMESA-N
Smiles COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc(OC(C)C)cs4
InChI
InChI=1S/C27H31NO6S/c1-17(2)34-25-16-35-27(28-25)20-7-10-23(24(14-20)31-3)33-12-4-11-32-21-8-9-22-18(13-21)5-6-19(22)15-26(29)30/h7-10,13-14,16-17,19H,4-6,11-12,15H2,1-3H3,(H,29,30)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31NO6S
Molecular Weight 497.6
AlogP 5.61
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 115.35
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 1
5555203.85 - - - -
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
333334296.37 - - - -
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
22908676.53 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
5555203.85-333334296.37 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219669
PubChem 10323599
SureChEMBL SCHEMBL1400978
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