4-AMINO-1-HEXADECYLPYRIDINIUM BROMIDE


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	KGNJIPUPCMDWTM-UHFFFAOYSA-N
Smiles	[Br-].CCCCCCCCCCCCCCCC[n+]1ccc(N)cc1
InChI	InChI=1S/C21H38N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-21(22)17-20-23;/h16-17,19-20,22H,2-15,18H2,1H3;1H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H39BrN2
Molecular Weight	399.45
AlogP	7.49
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	29.9
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Antifungal activity against Candida albicans NCIM 3074 assessed as inhibition of germ tube formation after 3 to 4 hr	Candida albicans	15.62 uM
Fungicidal activity against Candida albicans NCIM 3074 after 24 hr by NCCLS broth microdilution method	Candida albicans	31.24 uM
Bactericidal activity against Staphylococcus aureus NCIM 5021 after 24 hr by NCCLS broth microdilution method	Staphylococcus aureus	15.62 uM
Antifungal activity against Candida albicans NCIM 3074 after 24 hr by NCCLS broth microdilution method	Candida albicans	15620.0 nM
Antibacterial activity against Staphylococcus aureus NCIM 5021 after 24 hr by NCCLS broth microdilution method	Staphylococcus aureus	15620.0 nM
Antifungal activity against Candida glabrata NCIM 3236 at 500 ug/disk after 24 hr by disk diffusion method	Candida glabrata	30.0 mm
Antifungal activity against Candida albicans NCIM 3074 at 500 ug/disk after 24 hr by disk diffusion method	Candida albicans	26.5 mm
Antibacterial activity against Staphylococcus aureus NCIM 5021 at 500 ug/disc after 24 hr by disk diffusion method	Staphylococcus aureus	36.0 mm
Antibacterial activity against Escherichia coli NCIM 2065 at 500 ug/disk after 24 hr by disk diffusion method	Escherichia coli	34.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2236118
PubChem	52997105

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).