4-CARBOXY-2-(4-CHLOROPHENYL)-1-(2-PHENYL-2-(4-PHENYLTHIAZOL-2(5H)-YLIDENE)HYDRAZONO)ETHYLQUINOLINIUMIODIDE

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Search structure


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 ...


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

Structure


InChI Key	OZYNBIYNOLJHRR-TVJHDBQISA-N
Smiles	[I-].OC(=O)c1cc(c2ccc(Cl)cc2)[n+](C\C(=N\N=C\3/SCC(=N3)c4ccccc4)\c5ccccc5)c6ccccc16
InChI	InChI=1S/C33H23ClN4O2S.HI/c34-25-17-15-24(16-18-25)31-19-27(32(39)40)26-13-7-8-14-30(26)38(31)20-28(22-9-3-1-4-10-22)36-37-33-35-29(21-41-33)23-11-5-2-6-12-23;/h1-19H,20-21H2;1H/b36-28-,37-33-;

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C33H24ClIN4O2S
Molecular Weight	702.99
AlogP	8.81
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	103.56
Molecular species	ACID
Aromatic Rings	5.0
Heavy Atoms	41.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Aspergillus niger MTCC 872 by disc diffusion method	Aspergillus niger	6.0 mm
Antifungal activity against Aspergillus fumigatus MTCC 343 by disk diffusion method	Aspergillus fumigatus	6.0 mm
Antifungal activity against Candida albicans ATCC 24433 by disk diffusion method	Candida albicans	19.0 mm
Antibacterial activity against Pseudomonas aeruginosa ATCC 25615 by disc diffusion method	Pseudomonas aeruginosa	6.0 mm
Antibacterial activity against Escherichia coli MTCC 739 by disc diffusion method	Escherichia coli	6.0 mm
Antibacterial activity against Bacillus subtilis ATCC 6633 by disk diffusion method	Bacillus subtilis	6.0 mm
Antibacterial activity against Staphylococcus aureus ATCC 9144 by disk diffusion method	Staphylococcus aureus	15.0 mm
Antifungal activity against Aspergillus niger MTCC 872 by two-fold serial dilution method	Aspergillus niger	100.0 ug.mL-1
Antifungal activity against Aspergillus fumigatus MTCC 343 by two-fold serial dilution method	Aspergillus fumigatus	100.0 ug.mL-1
Antifungal activity against Candida albicans ATCC 24433 by two-fold serial dilution method	Candida albicans	12.5 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa ATCC 25615 by two-fold serial dilution method	Pseudomonas aeruginosa	100.0 ug.mL-1
Antibacterial activity against Escherichia coli MTCC 739 by two-fold serial dilution method	Escherichia coli	100.0 ug.mL-1
Antibacterial activity against Bacillus subtilis ATCC 6633 by two-fold serial dilution method	Bacillus subtilis	100.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 9144 by two-fold serial dilution method	Staphylococcus aureus	25.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2299350
PubChem	76327850

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).