Molecule

3-(2-Piperidinyl)pyridine; (±)-form

AlkaPlorer ID: AK310570

Synonym: None

IUPAC Name: None

Structure

SMILES: C1=C[NH+]=CC(C2CCCCN2)=C1

InChI: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1

InChIKey: MTXSIJUGVMTTMU-UHFFFAOYSA-O

Reference

Alkaloids of Verbascum songoricum

PubChem CID: 4988232

CAS: 494-52-0

LOTUS: LTS0043878

NPASS: NPC269583

COCONUT: CNP0185850.2

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Nicotiana tabacum	Nicotiana	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anabasis aphylla	Anabasis	Chenopodiaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Alangium platanifolium	Alangium	Cornaceae	Cornales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Nicotiana glauca	Nicotiana	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Nicotiana acuminata	Nicotiana	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Alangium kurzii	Alangium	Cornaceae	Cornales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 163.244

TPSA？: 26.17

MolLogP？: 1.3153

Number of H-Donors: 1

Number of H-Acceptors: 1

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	DNA polymerase beta	Potency	3548.1	nM	None
Homo sapiens	Flap endonuclease 1	Potency	89125.1	nM	None
Homo sapiens	Guanine nucleotide-binding protein G(s), subunit alpha	Potency	10000.0	nM	None
Homo sapiens	HepG2	Potency	22387.2	nM	None
Homo sapiens	Neuronal acetylcholine receptor; alpha4/beta2	Ki	92.0	nM	10.1021/jm990093z
Homo sapiens	Neuronal acetylcholine receptor protein alpha-7 subunit	Ki	450.0	nM	10.1021/jm990093z
Homo sapiens	Survival motor neuron protein	Potency	14125.4	nM	None
Musca domestica	Acetylcholinesterase	IC50	3900000.0	nM	10.1584/jpestics.17.4_231
Musca domestica	Musca domestica	FC	0.6	None	10.1584/jpestics.17.4_231
Musca domestica	Nicotinic acetylcholine receptor alpha 5 subunit	Ki	3710.0	nM	10.1584/jpestics.17.4_231
Rattus norvegicus	Neuronal acetylcholine receptor	Inhibition	91.0	%	10.1021/jm00147a021
Rattus norvegicus	Neuronal acetylcholine receptor	Kd	2600.0	nM	10.1021/jm00147a021
Rattus norvegicus	Neuronal acetylcholine receptor	Kd	1300000.0	nM	10.1021/jm00147a021
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	7.82	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.04	%	10.6019/CHEMBL4495565
None	Unchecked	IC50	1980.0	nM	10.1584/jpestics.20.57
None	Unchecked	IC50	4990.0	nM	10.1584/jpestics.20.57
None	Unchecked	Ki	3910.0	nM	10.1584/jpestics.17.4_231
None	Unchecked	Potency	1000.0	nM	None

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001588	C1=NCCCC1.O=C(O)c1cccnc1>>c1cncc(C2CCCCN2)c1	R05128
AKRT024987	c1cncc(C2CCCCN2)c1>>c1cncc(C2=NCCCC2)c1	retrobiocat_566