(S)-2-(5-(3-(2-METHOXY-4-(4-METHOXYTHIAZOL-2-YL)PHENOXY)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 YUWKOSPDHRFEEF-KRWDZBQOSA-N
Smiles COc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)c(OC)c2
InChI
InChI=1S/C25H27NO6S/c1-29-22-13-18(25-26-23(30-2)15-33-25)6-9-21(22)32-11-3-10-31-19-7-8-20-16(12-19)4-5-17(20)14-24(27)28/h6-9,12-13,15,17H,3-5,10-11,14H2,1-2H3,(H,27,28)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27NO6S
Molecular Weight 469.55
AlogP 4.88
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 115.35
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

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
1324646.51 - - - -
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
14791083.88 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1324646.51-333334296.37 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL222508
PubChem 16110534
SureChEMBL SCHEMBL1400402
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