3-PHENYLCARBAMOYL-1-[(4-NITRO-PHENYLCARBAMOYL)-METHYL]-PYRIDINIUM 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 QSNUOBMMQNUZQY-UHFFFAOYSA-N
Smiles [Cl-].[O-][N+](=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1
InChI
InChI=1S/C20H16N4O4.ClH/c25-19(21-17-8-10-18(11-9-17)24(27)28)14-23-12-4-5-15(13-23)20(26)22-16-6-2-1-3-7-16;/h1-13H,14H2,(H-,21,22,25,26);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17ClN4O4
Molecular Weight 412.83
AlogP 2.75
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 107.9
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- - - - 11
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 11

Cross References

Resources Reference
ChEMBL CHEMBL2237449
PubChem 76315348
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