5,6-DIMETHYL-1-(4-CHLOROBENZYL)-3-AMINOBENZIMIDAZOIUM BENZENESULFONATE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CVEJBTKIAUJMGS-UHFFFAOYSA-M
Smiles	Cc1cc2c(cc1C)n(Cc3ccc(Cl)cc3)c[n+]2N.[O-]S(=O)(=O)c4ccccc4
InChI	InChI=1S/C16H17ClN3.C6H6O3S/c1-11-7-15-16(8-12(11)2)20(18)10-19(15)9-13-3-5-14(17)6-4-13;7-10(8,9)6-4-2-1-3-5-6/h3-8,10H,9,18H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H22ClN3O3S
Molecular Weight	443.95
AlogP	5.28
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	34.83
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	20.0

Assay Description	Organism	Bioactivity
In vitro antifungal activity against Botryotinia fuckeliana assessed as inhibition at 0.1 %	Botryotinia fuckeliana	None
In vitro antibacterial activity against Pseudomonas viridiflava 8 assessed as inhibition at 0.1 %	Pseudomonas viridiflava	20.0 mm
In vitro antibacterial activity against Agrobacterium radiobacter pv. tumefaciens assessed as inhibition at 0.1 %	Agrobacterium sp.	None
In vitro antibacterial activity against Pseudomonas syringae pv. glycinea S1 assessed as inhibition at 0.1 %	Pseudomonas syringae pv. glycinea	None
In vitro antibacterial activity against Pseudomonas syringae pv. phaseolicola E81 assessed as inhibition at 0.1 %	Pseudomonas syringae pv. phaseolicola	None
In vitro antibacterial activity against Xanthomonas campestris pv. campestris KF2 assessed as inhibition at 0.1 %	Xanthomonas campestris pv. campestris	20.0 mm
In vitro antibacterial activity against Xanthomonas campestris pv. phaseoli assessed as inhibition at 0.1 %	Xanthomonas campestris pv. phaseoli	20.0 mm
In vitro antibacterial activity against Xanthomonas euvesicatoria P-2092 assessed as inhibition at 0.1 %	Xanthomonas euvesicatoria	20.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2270469
PubChem	76315953

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).