1-{[4-(GUANIDO-SULFONYL)-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 ZCQLONWSEABPEL-UHFFFAOYSA-N
Smiles [Cl-].NC(=N)NS(=O)(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1
InChI
InChI=1S/C14H15N5O3S.ClH/c15-14(16)18-23(21,22)12-6-4-11(5-7-12)17-13(20)10-19-8-2-1-3-9-19;/h1-9H,10H2,(H4-,15,16,17,18,20);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16ClN5O3S
Molecular Weight 369.83
AlogP 0.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 137.4
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
- - - - 20
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 20

Cross References

Resources Reference
ChEMBL CHEMBL2237447
PubChem 76326242
CONTENTS