N-FERULOYL SEROTONIN

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Synonyms
Molecule Category Free-form
UNII 2PP8322487
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 WGHKJYWENWLOMY-XVNBXDOJSA-N
Smiles COc1cc(\C=C\C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O
InChI
InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2O4
Molecular Weight 352.38
AlogP 3.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 94.58
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 99800 - 129800 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Saccharomyces cerevisiae
- 99800 - 129800 -

Cross References

Resources Reference
ChEMBL CHEMBL564482
FDA SRS 2PP8322487
PubChem 5969616
SureChEMBL SCHEMBL1809357
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