3-CARBAMOYL-1-(PHENETHYLCARBAMOYL-METHYL)-PYRIDINIUM CHLORIDE

/static/temp/default.svg Search structure
Molecule Category Salt-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 USIPXEZPTBGCRG-UHFFFAOYSA-N
Smiles [Cl-].NC(=O)c1ccc[n+](CC(=O)NCCc2ccccc2)c1
InChI
InChI=1S/C16H17N3O2.ClH/c17-16(21)14-7-4-10-19(11-14)12-15(20)18-9-8-13-5-2-1-3-6-13;/h1-7,10-11H,8-9,12H2,(H2-,17,18,20,21);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18ClN3O2
Molecular Weight 319.79
AlogP 1.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 76.06
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- 16400 - - 46
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16400 - - 46

Cross References

Resources Reference
ChEMBL CHEMBL2237466
PubChem 76333509
CONTENTS