2-NAPHTHALENYLISOTHIAZOLE

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Search structure


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	SXXRSDAAHHXDAW-UHFFFAOYSA-N
Smiles	c1ccc2cc(ccc2c1)c3cnsc3
InChI	InChI=1S/C13H9NS/c1-2-4-11-7-12(6-5-10(11)3-1)13-8-14-15-9-13/h1-9H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H9NS
Molecular Weight	211.28
AlogP	3.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	41.13
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	15.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of Leptosphaeria maculans brassinin oxidase activity at 0.30 mM relative to control	Leptosphaeria maculans	42.0 %
Solubility of the compound at 50 mM	None	None
Antifungal activity against Leptosphaeria maculans assessed as inhibition of mycelial growth at 0.20 mM relative to control	Leptosphaeria maculans	53.0 %
Antifungal activity against Leptosphaeria maculans assessed as inhibition of mycelial growth at 0.10 mM relative to control	Leptosphaeria maculans	41.0 %
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative protein at 0.50 mM relative to control	Leptosphaeria maculans	0.16
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative protein at 0.20 mM relative to control	Leptosphaeria maculans	0.17
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative protein at 0.10 mM relative to control	Leptosphaeria maculans	0.26
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative specific activity at 0.50 mM relative to control	Leptosphaeria maculans	16.3
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative specific activity at 0.20 mM relative to control	Leptosphaeria maculans	8.5
Inhibition of Leptosphaeria maculans brassinin oxidase assessed as relative specific activity at 0.10 mM relative to control	Leptosphaeria maculans	2.6
Inhibition of Leptosphaeria maculans brassinin oxidase activity at 0.10 mM relative to control	Leptosphaeria maculans	29.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2251531
PubChem	49841924
SureChEMBL	SCHEMBL12993615

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).