[4-(2-HYDROXY-PHENYLCARBAMOYL)-BENZYL]-CARBAMIC ACID PYRIDIN-3-YLMETHYL ESTER

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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 UBDYONSSQMDKGM-UHFFFAOYSA-N
Smiles Oc1ccccc1NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2
InChI
InChI=1S/C21H19N3O4/c25-19-6-2-1-5-18(19)24-20(26)17-9-7-15(8-10-17)13-23-21(27)28-14-16-4-3-11-22-12-16/h1-12,25H,13-14H2,(H,23,27)(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O4
Molecular Weight 377.39
AlogP 2.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 100.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Eraser Histone deacetylase HDAC class I
- 2200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL419716
PubChem 10474722
SureChEMBL SCHEMBL1435435
ZINC ZINC13799536
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