{(1S)-5-[3-(4-PYRIMIDIN-5-YLPHENOXY)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 NDYAVUSEOIDPAZ-IBGZPJMESA-N
Smiles OC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(cc3)c4cncnc4)ccc12
InChI
InChI=1S/C24H24N2O4/c27-24(28)13-19-3-2-18-12-22(8-9-23(18)19)30-11-1-10-29-21-6-4-17(5-7-21)20-14-25-16-26-15-20/h4-9,12,14-16,19H,1-3,10-11,13H2,(H,27,28)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24N2O4
Molecular Weight 404.46
AlogP 3.74
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 81.54
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

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
137372.56 - - - -
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
90907559.74 - - - -
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
1047128.55 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
137372.56-90907559.74 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL220448
PubChem 16110441
SureChEMBL SCHEMBL1400268
CONTENTS