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Anabasine

AlkaPlorer ID: AK000213

Synonym: None

IUPAC Name: 3-[(2S)-piperidin-2-yl]pyridine

Structure

SMILES: C1=CN=CC([C@@H]2CCCCN2)=C1

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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/t10-/m0/s1

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InChIKey: MTXSIJUGVMTTMU-JTQLQIEISA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Nicotiana tabacum Nicotiana Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 162.23600000000002

TPSA？: 24.92

MolLogP？: 1.8962

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cytochrome P450 1A2 AC50 5011.87 nM None
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2A6 IC50 32400.0 nM None
Homo sapiens Cytochrome P450 2C19 AC50 1995.26 nM None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 Potency 1995.3 nM None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 7943.28 nM None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 Potency 7943.3 nM None
Homo sapiens Cytochrome P450 3A4 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 44668.4 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 39810.7 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 3349.8 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 33498.3 nM None
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 EC50 30000.0 nM 10.1016/j.bmc.2020.115820
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Ki 1100.0 nM 10.1016/j.bmc.2020.115820
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit EC50 18000.0 nM 10.1016/j.bmc.2020.115820
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Ki 390.0 nM 10.1016/j.bmc.2020.115820
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 16.93 % 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 0.08 % 10.6019/CHEMBL4495565
Torpedo californica Acetylcholine receptor protein alpha chain Activity nan None 10.1584/jpestics.20.49
Torpedo californica Acetylcholine receptor protein alpha chain IC50 193000.0 nM 10.1584/jpestics.20.33
Torpedo californica Acetylcholine receptor protein alpha chain IC50 193000.0 nM 10.1584/jpestics.20.49
None ADMET LD50 16.0 mg.kg-1 10.1016/j.bmc.2020.115820
None No relevant target pKa 8.48 None 10.1584/jpestics.17.4_231
None No relevant target pKa 8.7 None 10.1584/jpestics.17.4_231
None Unchecked IC50 285.0 nM 10.1584/jpestics.20.33
None Unchecked IC50 1980.0 nM 10.1584/jpestics.20.33
None Unchecked Ratio IC50 nan None None

Metabolism Information