4-[(PYRIDINE-3-YLMETHYLIMINO)-METHYL]-PHENYL OCTANOATE

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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 HNUZKMOYKANULE-HZHRSRAPSA-N
Smiles CCCCCCCC(=O)Oc1ccc(\C=N\Cc2cccnc2)cc1
InChI
InChI=1S/C21H26N2O2/c1-2-3-4-5-6-9-21(24)25-20-12-10-18(11-13-20)15-23-17-19-8-7-14-22-16-19/h7-8,10-16H,2-6,9,17H2,1H3/b23-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26N2O2
Molecular Weight 338.44
AlogP 5.0
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 51.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12000-15800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2298075
CONTENTS