3-CARBAMOYL-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 PBNAEEJXTKDYBQ-UHFFFAOYSA-N
Smiles [Cl-].CC(=O)NS(=O)(=O)c1ccc(NC(=O)C[n+]2cccc(c2)C(=O)N)cc1
InChI
InChI=1S/C16H16N4O5S.ClH/c1-11(21)19-26(24,25)14-6-4-13(5-7-14)18-15(22)10-20-8-2-3-12(9-20)16(17)23;/h2-9H,10H2,1H3,(H3-,17,18,19,21,22,23);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17ClN4O5S
Molecular Weight 412.85
AlogP -0.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 147.69
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Other cytosolic protein
- 12700 - - 36
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12700 - - 36

Cross References

Resources Reference
ChEMBL CHEMBL2234549
PubChem 76322418
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