[(1S)-5-{3-[4-(4-ETHOXY-1,3-THIAZOL-2-YL)PHENOXY]PROPOXY}-2,3-DIHYDRO-1H-INDEN-1-YL]ACETIC 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 BNSVMZISMVJASA-IBGZPJMESA-N
Smiles CCOc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2
InChI
InChI=1S/C25H27NO5S/c1-2-29-23-16-32-25(26-23)17-6-8-20(9-7-17)30-12-3-13-31-21-10-11-22-18(14-21)4-5-19(22)15-24(27)28/h6-11,14,16,19H,2-5,12-13,15H2,1H3,(H,27,28)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27NO5S
Molecular Weight 453.55
AlogP 5.25
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 106.12
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

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
10000000 - - - -
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
833333805.45 - - - -
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
1348962.88 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1348962.88-833333805.45 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL223748
PubChem 16110493
SureChEMBL SCHEMBL1400573
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