[(1S)-5-{3-[4-(4-METHOXY-1,3-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 HBKNDUAKMHVGNM-SFHVURJKSA-N
Smiles COc1csc(n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2
InChI
InChI=1S/C24H25NO5S/c1-28-22-15-31-24(25-22)16-5-7-19(8-6-16)29-11-2-12-30-20-9-10-21-17(13-20)3-4-18(21)14-23(26)27/h5-10,13,15,18H,2-4,11-12,14H2,1H3,(H,26,27)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25NO5S
Molecular Weight 439.52
AlogP 4.9
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 31.0

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 2
769236706.92 - - - -
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
3388441.56 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3388441.56-769236706.92 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220224
PubChem 10455871
SureChEMBL SCHEMBL1400374
CONTENTS