[(1S)-5-{3-[4-(4,5,6,7-TETRAHYDRO-1,3-BENZOTHIAZOL-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 NTVBAWSNQRKVKF-FQEVSTJZSA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4nc5CCCCc5s4)ccc12
InChI
InChI=1S/C27H29NO4S/c29-26(30)17-20-7-6-19-16-22(12-13-23(19)20)32-15-3-14-31-21-10-8-18(9-11-21)27-28-24-4-1-2-5-25(24)33-27/h8-13,16,20H,1-7,14-15,17H2,(H,29,30)/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29NO4S
Molecular Weight 463.59
AlogP 5.77
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 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
2557407.89 - - - -
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
454548260.38 - - - -
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
3467368.5 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2557407.89-454548260.38 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL375812
PubChem 16110489
SureChEMBL SCHEMBL1400287
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