[(1S)-5-{3-[2-METHOXY-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 NPZMDWHUIIGJNS-IBGZPJMESA-N
Smiles COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)c4nc5CCCCc5s4
InChI
InChI=1S/C28H31NO5S/c1-32-25-16-20(28-29-23-5-2-3-6-26(23)35-28)9-12-24(25)34-14-4-13-33-21-10-11-22-18(15-21)7-8-19(22)17-27(30)31/h9-12,15-16,19H,2-8,13-14,17H2,1H3,(H,30,31)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31NO5S
Molecular Weight 493.61
AlogP 5.75
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 106.12
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
22724796.35 - - - -
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
303033052.1 - - - -
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
12022644.35 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
12022644.35-303033052.1 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219617
PubChem 10368444
SureChEMBL SCHEMBL1400681
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