2-(NITROMETHYLENE)-1,3-THIAZINANE

/static/temp/default.svg

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	LZTIMERBDGGAJD-UHFFFAOYSA-N
Smiles	[O-][N+](=O)C=C1NCCCS1
InChI	InChI=1S/C5H8N2O2S/c8-7(9)4-5-6-2-1-3-10-5/h4,6H,1-3H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H8N2O2S
Molecular Weight	160.19
AlogP	0.4
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	83.15
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	10.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) assessed as mortality measured after 4 days	Nephotettix cincticeps	40.0 ppm
Insecticidal activity against Spodoptera litura (tobacco cutworm) assessed as mortality measured as LC90	Spodoptera litura	40.0 ppm
Photolysis of the compound assessed as half life at 30 degC by 250 W sun lamp	None	0.5 hr
Insecticidal activity against Cnaphalocrocis medinalis measured 5 days after artificial infestation	Cnaphalocrocis medinalis	200.0 ppm
Insecticidal activity against Plutella xylostella (diamondback moth) measured 5 days after artificial infestation	Plutella xylostella	1000.0 ppm
Insecticidal activity against Nephotettix cincticeps (green rice leafhopper) measured 5 days after artificial infestation	Nephotettix cincticeps	8.0 ppm
Insecticidal activity against Spodoptera litura measured 5 days after artificial infestation	Spodoptera litura	40.0 ppm
Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay	Drosophila melanogaster	4700.0 nM
Displacement of [3H]IMI from nicotinic acetylcholine receptor in Myzus persicae (green peach aphid) whole body membrane after 90 min by filter binding assay	Myzus persicae	3500.0 nM
Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head	Apis mellifera	1364000.0 nM
Displacement of [3H]alpha-BGT from nAChR in Torpedo nobiliana electric organs	Torpedo nobiliana	1594000.0 nM
Displacement of [3H]nicotine from nAChR in Sprague-Dawley Rattus norvegicus (rat) whole brain homogenates	Rattus norvegicus	109000.0 nM
Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes assessed as [3H]PCP binding level at 1000 uM pre-treated with 0.5 uM alpha-bungarotoxin by scintillation counting method relative to untreated control	Torpedo nobiliana	112.0 %
Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes assessed as [3H]PCP binding level at 1000 uM in presence of 100 uM carbachol by scintillation counting method relative to untreated control	Torpedo nobiliana	762.0 %
Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes assessed as [3H]PCP binding level at 1000 uM by scintillation counting method relative to untreated control	Torpedo nobiliana	439.0 %
Displacement of [3H]alpha-BGT from nAChR in Torpedo nobiliana electric organs membranes by scintillation counting method	Torpedo nobiliana	1594000.0 nM
Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head homogenates	Apis mellifera	1364000.0 nM
Displacement of [3H]PCP from nAChR in Apis mellifera (honeybee0 head homogenates	Apis mellifera	231000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL3138618
PubChem	42853

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).