PYRIDIN-3-YLMETHYL 4-(2-AMINO-5-METHYLPHENYLCARBAMOYL)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 JNPCPBSIXLFGOT-UHFFFAOYSA-N
Smiles Cc1ccc(N)c(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1
InChI
InChI=1S/C22H22N4O3/c1-15-4-9-19(23)20(11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N4O3
Molecular Weight 390.44
AlogP 2.56
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
- 2800 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL101167
PubChem 9977701
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