(S)-2-(5-(3-(4-METHOXYPHENOXY)PROPOXY)-2,3-DIHYDRO-1H-INDEN-1-YL)ACETIC ACID

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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 KDDVVMGPAUERNP-INIZCTEOSA-N
Smiles COc1ccc(OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)cc1
InChI
InChI=1S/C21H24O5/c1-24-17-5-7-18(8-6-17)25-11-2-12-26-19-9-10-20-15(13-19)3-4-16(20)14-21(22)23/h5-10,13,16H,2-4,11-12,14H2,1H3,(H,22,23)/t16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24O5
Molecular Weight 356.41
AlogP 3.98
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 64.98
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

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
149255381.89 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
338844.16 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
338844.16-149255381.89 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220627
PubChem 16110420
SureChEMBL SCHEMBL1400338
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