{(1S)-5-[3-(4-CYANO-2-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 ZYAATVIJDWWNGI-KRWDZBQOSA-N
Smiles COc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)C#N
InChI
InChI=1S/C22H23NO5/c1-26-21-11-15(14-23)3-8-20(21)28-10-2-9-27-18-6-7-19-16(12-18)4-5-17(19)13-22(24)25/h3,6-8,11-12,17H,2,4-5,9-10,13H2,1H3,(H,24,25)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23NO5
Molecular Weight 381.42
AlogP 3.86
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 88.78
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0

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
127320.99 - - - -
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
71433182.62 - - - -
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
1445439.77 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
127320.99-71433182.62 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL375747
PubChem 16110427
SureChEMBL SCHEMBL1400667
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