{(1S)-5-[3-(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 YWWBTQCQZFKBMY-IBGZPJMESA-N
Smiles CCCc1ccccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2
InChI
InChI=1S/C23H28O4/c1-2-6-17-7-3-4-8-22(17)27-14-5-13-26-20-11-12-21-18(15-20)9-10-19(21)16-23(24)25/h3-4,7-8,11-12,15,19H,2,5-6,9-10,13-14,16H2,1H3,(H,24,25)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28O4
Molecular Weight 368.47
AlogP 5.39
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 55.76
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 27.0

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
416667857.98 - - - -
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
660693.45 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
660693.45-416667857.98 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL375098
PubChem 16110516
SureChEMBL SCHEMBL3019309
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