N-CINNAMOYL SEROTONIN

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Synonyms
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 FRAFXYQJEIADQB-RMKNXTFCSA-N
Smiles Oc1ccc2[nH]cc(CCNC(=O)\C=C\c3ccccc3)c2c1
InChI
InChI=1S/C19H18N2O2/c22-16-7-8-18-17(12-16)15(13-21-18)10-11-20-19(23)9-6-14-4-2-1-3-5-14/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N2O2
Molecular Weight 306.36
AlogP 3.46
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 65.12
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 80800 - 133200 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Saccharomyces cerevisiae
- 80800 - 133200 -

Cross References

Resources Reference
ChEMBL CHEMBL1760546
PubChem 9995324
SureChEMBL SCHEMBL471939
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