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Benzoyltropein

AlkaPlorer ID: AK010380

Synonym: 'Benzoyltropine', 'Tropacocaine', 'Tropacocain', 'Benzoyltropein', 'Pseudotropine benzoate', '3alpha-Benzoyloxytropane', '3beta-Benzoyloxytropane', 'O-Benzoyltropine', 'Benzoylpseudotropine'

IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

Structure

SMILES: CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)C1=CC=CC=C1)C2

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InChI: InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14-

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InChIKey: XQJMXPAEFMWDOZ-BTTYYORXSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Bruguiera sexangula Bruguiera Rhizophoraceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 245.322

TPSA？: 29.54

MolLogP？: 2.4686000000000003

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aplysia californica Soluble acetylcholine receptor Ki 15848.93 nM 10.1016/j.bmcl.2011.12.008
Homo sapiens Neuronal acetylcholine receptor; alpha4/beta2 pKi nan None 10.1016/j.bmcl.2011.12.008
Homo sapiens Neuronal acetylcholine receptor protein alpha-7 subunit pKi nan None 10.1016/j.bmcl.2011.12.008
Homo sapiens Serotonin 3 (5-HT3) receptor Kd 63.1 nM 10.1021/jm00168a011
Lymnaea stagnalis Acetylcholine-binding protein Ki 6309.57 nM 10.1016/j.bmcl.2011.12.008
Rattus norvegicus Dopamine transporter IC50 3300.0 nM 10.1021/jm00084a001
Rattus norvegicus Dopamine transporter IC50 5180.0 nM 10.1021/jm00075a012
Rattus norvegicus Dopamine transporter IC50 5180.0 nM 10.1021/jm00079a017
Rattus norvegicus Dopamine transporter IC50 5180.0 nM 10.1021/jm00079a018
Rattus norvegicus Dopamine transporter IC50 5180.0 nM 10.1021/jm00084a001
Rattus norvegicus Dopamine transporter IC50 15000.0 nM 10.1021/jm00084a001
Rattus norvegicus Dopamine transporter IC50 21200.0 nM 10.1021/jm00079a018
Rattus norvegicus Dopamine transporter IC50 21200.0 nM 10.1021/jm00084a001
Rattus norvegicus Dopamine transporter IC50 23000.0 nM 10.1021/jm00084a001
Rattus norvegicus Dopamine transporter IC50 110000.0 nM 10.1021/jm00084a001
Rattus norvegicus Dopamine transporter IC50 186000.0 nM 10.1021/jm00084a001
Rattus norvegicus Serotonin 3 (5-HT3) receptor IC50 298.54 nM 10.1021/jm040814g
Rattus norvegicus Serotonin 3 (5-HT3) receptor IC50 498.88 nM 10.1021/jm040814g
Rattus norvegicus Serotonin 3 (5-HT3) receptor Inhibition 88.1 % 10.1021/jm00080a016
Rattus norvegicus Serotonin 3 (5-HT3) receptor Selectivity ratio 0.3 None 10.1021/jm040814g
Rattus norvegicus Serotonin 3 (5-HT3) receptor Selectivity ratio 0.78 None 10.1021/jm040814g
None Unchecked Binding constant 500.0 M-1 10.1016/s0960-894x(00)00371-1
None Unchecked Binding constant 1120.0 M-1 10.1016/s0960-894x(00)00371-1
None Unchecked IC50 5600.0 nM 10.1021/jm00193a018
None Unchecked Ki 329.0 nM 10.1021/jm00172a006
None Unchecked -Log KA 5.77 None 10.1021/jm040814g
None Unchecked -Log KA 6.387 None 10.1021/jm040814g

Metabolism Information