E-N-BENZOXAZOL-2-YL-N'-[1-QUINOLIN-2-YL-ETHYLIDENE]-HYDRAZINE

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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 CBBXHKJWAJOIPF-CIAFOILYSA-N
Smiles C\C(=N/Nc1oc2ccccc2n1)\c3ccc4ccccc4n3
InChI
InChI=1S/C18H14N4O/c1-12(14-11-10-13-6-2-3-7-15(13)19-14)21-22-18-20-16-8-4-5-9-17(16)23-18/h2-11H,1H3,(H,20,22)/b21-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14N4O
Molecular Weight 302.33
AlogP 4.11
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 63.31
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4530-7762.47 - - -

Cross References

Resources Reference
ChEMBL CHEMBL216385
PubChem 9572608
CONTENTS