(S)-2-(5-(3-(2-ACETAMIDO-4-(1H-1,2,3-TRIAZOL-1-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 YYSCULLHLGWVSS-SFHVURJKSA-N
Smiles CC(=O)Nc1cc(ccc1OCCCOc2ccc3[C@H](CC(=O)O)CCc3c2)n4ccnn4
InChI
InChI=1S/C24H26N4O5/c1-16(29)26-22-15-19(28-10-9-25-27-28)5-8-23(22)33-12-2-11-32-20-6-7-21-17(13-20)3-4-18(21)14-24(30)31/h5-10,13,15,18H,2-4,11-12,14H2,1H3,(H,26,29)(H,30,31)/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26N4O5
Molecular Weight 450.49
AlogP 2.87
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 115.57
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

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
108692.61 - - - -
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
2724582.73 - - - -
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
181970.09 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
108692.61-2724582.73 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL219817
CONTENTS