3-PHENYLCARBAMOYL-1-[(4-METHOXY-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 SKMXAIUNNLPHAN-UHFFFAOYSA-N
Smiles [Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1
InChI
InChI=1S/C21H19N3O3.ClH/c1-27-19-11-9-18(10-12-19)22-20(25)15-24-13-5-6-16(14-24)21(26)23-17-7-3-2-4-8-17;/h2-14H,15H2,1H3,(H-,22,23,25,26);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20ClN3O3
Molecular Weight 397.85
AlogP 2.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 71.31
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- - - - 4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 4

Cross References

Resources Reference
ChEMBL CHEMBL2237451
PubChem 76315350
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