{(1S)-5-[3-(4-CYANO-2-PROPYLPHENOXY)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 NBCYDSVKELDZHZ-IBGZPJMESA-N
Smiles CCCc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)C#N
InChI
InChI=1S/C24H27NO4/c1-2-4-20-13-17(16-25)5-10-23(20)29-12-3-11-28-21-8-9-22-18(14-21)6-7-19(22)15-24(26)27/h5,8-10,13-14,19H,2-4,6-7,11-12,15H2,1H3,(H,26,27)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27NO4
Molecular Weight 393.48
AlogP 5.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 79.55
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 29.0

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
253162.86 - - - -
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
40003685.1 - - - -
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
1778279.41 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
253162.86-40003685.1 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219661
PubChem 16110425
SureChEMBL SCHEMBL1400255
CONTENTS