{(1S)-5-[3-(4-PHENOXY-2-PROPYLPHENOXY)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 IAOGDTFZZMHYHP-QFIPXVFZSA-N
Smiles CCCc1cc(Oc2ccccc2)ccc1OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3
InChI
InChI=1S/C29H32O5/c1-2-7-23-19-26(34-24-8-4-3-5-9-24)13-15-28(23)33-17-6-16-32-25-12-14-27-21(18-25)10-11-22(27)20-29(30)31/h3-5,8-9,12-15,18-19,22H,2,6-7,10-11,16-17,20H2,1H3,(H,30,31)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32O5
Molecular Weight 460.56
AlogP 6.95
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 64.98
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

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
526320153.44 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
526320153.44 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220836
PubChem 10004438
SureChEMBL SCHEMBL1400679
CONTENTS