((1S)-5-3-[4-(2,4-DIMETHOXYPYRIMIDIN-5-YL)PHENOXY]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 SWENZDIIKXTYTP-IBGZPJMESA-N
Smiles COc1ncc(c(OC)n1)c2ccc(OCCCOc3ccc4[C@H](CC(=O)O)CCc4c3)cc2
InChI
InChI=1S/C26H28N2O6/c1-31-25-23(16-27-26(28-25)32-2)17-6-8-20(9-7-17)33-12-3-13-34-21-10-11-22-18(14-21)4-5-19(22)15-24(29)30/h6-11,14,16,19H,3-5,12-13,15H2,1-2H3,(H,29,30)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N2O6
Molecular Weight 464.51
AlogP 4.76
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 100.0
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

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
178574729.11 - - - -
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
3388441.56 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
3388441.56-178574729.11 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL425116
PubChem 16110442
SureChEMBL SCHEMBL1400636
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