Molecule

3,4,5,6-Tetrahydro-2,3'-bipyridine

AlkaPlorer ID: AK084673

Synonym: Anabaseine

IUPAC Name: 3-(2,3,4,5-tetrahydropyridin-6-yl)pyridine

Structure

SMILES: C1=CN=CC(C2=NCCCC2)=C1

InChI: InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2

InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N

Reference

3-Ethyl-2,5-dimethylpyrazine, a component of the trail pheromone of the antMessor bouvieri

PubChem CID: 18985

CAS: 3471-05-4

LOTUS: LTS0232392

SuperNatural Ⅲ: SN0015440

COCONUT: CNP0270797

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Messor	Formicidae	Hymenoptera	Insecta	Arthropoda	Metazoa	Eukaryota
None	Aphaenogaster	Formicidae	Hymenoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Paranemertes peregrina	Paranemertes	Emplectonematidae	Monostilifera	Enopla	Nemertea	Metazoa	Eukaryota

Properties Information

Molecule Weight: 160.22

TPSA？: 25.25

MolLogP？: 2.0546

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	8.04	%	10.6019/CHEMBL4513160
Homo sapiens	Cytochrome P450 2A6	IC50	120000.0	nM	None
Homo sapiens	Cytochrome P450 3A4	IC50	nan	None	None
Homo sapiens	Neuronal acetylcholine receptor; alpha3/beta4	Ki	107.0	nM	10.1016/j.ejmech.2015.11.045
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	-7.31	%	10.6019/CHEMBL4513160
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	25.75	%	10.6019/CHEMBL4513160
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	EC50	4200.0	nM	10.1016/j.bmc.2020.115820
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	32.0	nM	10.1016/j.bmc.2020.115820
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ki	67.0	nM	10.1016/j.ejmech.2015.11.045
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Ratio EC50	3.0	None	10.1016/j.bmc.2020.115820
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	EC50	6700.0	nM	10.1016/j.bmc.2020.115820
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Ki	32.0	nM	10.1016/j.ejmech.2015.11.045
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Ki	58.0	nM	10.1016/j.bmc.2020.115820
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Ratio EC50	7.0	None	10.1016/j.bmc.2020.115820
Rattus norvegicus	Neuronal acetylcholine receptor protein alpha-7 subunit	Ratio Ki	7.0	None	10.1016/j.bmc.2020.115820
None	Unchecked	Percent Effect	-216.34	%	10.6019/CHEMBL3988442
None	Unchecked	Percent Effect	-205.36	%	10.6019/CHEMBL3988442
None	Unchecked	Percent Effect	1.801	%	10.6019/CHEMBL3988442
None	Unchecked	Ratio IC50	nan	None	None
None	Unchecked	Ratio Ki	0.3	None	10.1016/j.ejmech.2015.11.045
None	Unchecked	Ratio Ki	0.6	None	10.1016/j.ejmech.2015.11.045

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT024987	c1cncc(C2CCCCN2)c1>>c1cncc(C2=NCCCC2)c1	retrobiocat_566