1-{[(4-ACETYLSULFAMOYL)-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 PTDJVJHCKPEHIE-UHFFFAOYSA-N
Smiles [Cl-].CC(=O)NS(=O)(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1
InChI
InChI=1S/C15H15N3O4S.ClH/c1-12(19)17-23(21,22)14-7-5-13(6-8-14)16-15(20)11-18-9-3-2-4-10-18;/h2-10H,11H2,1H3,(H-,16,17,19,20);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16ClN3O4S
Molecular Weight 369.82
AlogP 0.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 104.6
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- 12700 - - 46
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12700 - - 46

Cross References

Resources Reference
ChEMBL CHEMBL2237445
PubChem 76322676
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