1-[(4-CHLORO-PHENYLCARBAMOYL)-METHYL]-3-ALLYL-CARBAMOYLPYRIDINIUM CHLORIDE

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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 NCYGYUKHOROUCW-UHFFFAOYSA-N
Smiles [Cl-].Clc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)NCC=C)cc1
InChI
InChI=1S/C17H16ClN3O2.ClH/c1-2-9-19-17(23)13-4-3-10-21(11-13)12-16(22)20-15-7-5-14(18)6-8-15;/h2-8,10-11H,1,9,12H2,(H-,19,20,22,23);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17Cl2N3O2
Molecular Weight 366.24
AlogP 2.56
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 62.08
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- - - - 1.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 1.6

Cross References

Resources Reference
ChEMBL CHEMBL2237456
PubChem 76329867
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