{(1S)-5-[3-(4-CYANOPHENOXY)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 AHBPKNKENOKHET-KRWDZBQOSA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)C#N)ccc12
InChI
InChI=1S/C21H21NO4/c22-14-15-2-6-18(7-3-15)25-10-1-11-26-19-8-9-20-16(12-19)4-5-17(20)13-21(23)24/h2-3,6-9,12,17H,1,4-5,10-11,13H2,(H,23,24)/t17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21NO4
Molecular Weight 351.4
AlogP 3.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 79.55
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 1
175428.44 - - - -
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
136987203.52 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
175428.44-136987203.52 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220508
PubChem 16110513
SureChEMBL SCHEMBL1400780
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