(S)-2-(5-(3-(4-(5,6-DIHYDRO-4H-CYCLOPENTA[D]THIAZOL-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 ZPYXSSUHSIOZJR-IBGZPJMESA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4nc5CCCc5s4)ccc12
InChI
InChI=1S/C26H27NO4S/c28-25(29)16-19-6-5-18-15-21(11-12-22(18)19)31-14-2-13-30-20-9-7-17(8-10-20)26-27-23-3-1-4-24(23)32-26/h7-12,15,19H,1-6,13-14,16H2,(H,28,29)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27NO4S
Molecular Weight 449.56
AlogP 5.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 96.89
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
8928941.96 - - - -
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
769236706.92 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
8928941.96-769236706.92 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL221101
PubChem 16110488
SureChEMBL SCHEMBL3122256
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