PYRIDIN-3-YLMETHYL 4-(2-AMINO-5-CHLOROPHENYLCARBAMOYL)BENZYLCARBAMATE

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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 JUIOEFBPMVZHEA-UHFFFAOYSA-N
Smiles Nc1ccc(Cl)cc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2
InChI
InChI=1S/C21H19ClN4O3/c22-17-7-8-18(23)19(10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19ClN4O3
Molecular Weight 410.85
AlogP 2.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 106.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 7700 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL321283
PubChem 11795873
ZINC ZINC13799548
CONTENTS