N,N'-DISALICYLALETHYLENEDIAMINE

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Synonyms
Molecule Category Free-form
UNII M122L9EGR6
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 VEUMANXWQDHAJV-JYFOCSDGSA-N
Smiles Oc1ccccc1\C=N\CC\N=C\c2ccccc2O
InChI
InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2/b17-11+,18-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N2O2
Molecular Weight 268.31
AlogP 3.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 65.18
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 29.11
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 29.11

Cross References

Resources Reference
ChEMBL CHEMBL594100
FDA SRS M122L9EGR6
SureChEMBL SCHEMBL22229
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