PYRIDIN-3-YLMETHYL 4-(2-AMINO-4-METHOXYPHENYLCARBAMOYL)BENZYLCARBAMATE

/static/temp/default.svg Search structure
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 PHTXCUZYAWQMQL-UHFFFAOYSA-N
Smiles COc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1
InChI
InChI=1S/C22H22N4O4/c1-29-18-8-9-20(19(23)11-18)26-21(27)17-6-4-15(5-7-17)13-25-22(28)30-14-16-3-2-10-24-12-16/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N4O4
Molecular Weight 406.43
AlogP 2.06
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 115.57
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 44000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 44000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL321105
PubChem 10669053
ZINC ZINC13799538
CONTENTS