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name Structure Reference Source Properties Activities Metabolism

Nisoxetine

AlkaPlorer ID: AK147092

Synonym: None

IUPAC Name: 3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine

Structure

SMILES: CNCCC(OC1=CC=CC=C1OC)C1=CC=CC=C1

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InChI: InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3

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InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 271.36

TPSA？: 30.49

MolLogP？: 3.424800000000002

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cavia porcellus Cavia porcellus Emax 37.5 ms 10.1016/j.ejmech.2007.12.025
Homo sapiens Ataxin-2 Potency 11220.2 nM None
Homo sapiens Ataxin-2 Potency 39810.7 nM None
Homo sapiens Cerebroside-sulfatase Potency 10691.0 nM None
Homo sapiens Dopamine D1 receptor Potency 5804.5 nM None
Homo sapiens Dopamine D1 receptor Potency 14125.4 nM None
Homo sapiens Dopamine transporter IC50 1150.0 nM 10.1016/j.bmcl.2014.06.026
Homo sapiens Dopamine transporter IC50 1150.0 nM 10.1021/jm3008294
Homo sapiens Dopamine transporter IC50 1150.0 nM 10.1021/ml500187a
Homo sapiens Dopamine transporter IC50 2400.0 nM 10.1016/j.bmcl.2008.05.057
Homo sapiens Dopamine transporter IC50 2400.0 nM 10.1016/j.bmcl.2008.07.050
Homo sapiens Dopamine transporter Inhibition 9.8 % 10.1021/jm3008294
Homo sapiens Dopamine transporter Inhibition 10.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Dopamine transporter Inhibition 10.0 % 10.1021/ml500187a
Homo sapiens Dopamine transporter Inhibition 42.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Dopamine transporter Inhibition 73.0 % 10.1016/j.bmcl.2013.08.062
Homo sapiens Dopamine transporter Inhibition 73.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Dopamine transporter Ki 30.0 nM 10.1021/jm0100180
Homo sapiens Dopamine transporter Ki 1000.0 nM 10.1021/jm049917p
Homo sapiens Flap endonuclease 1 Potency 37.7 nM None
Homo sapiens HEK293 Potency 32629.4 nM None
Homo sapiens Histone deacetylase 6 Inhibition -9.36 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -4.6 % 10.6019/CHEMBL4808148
Homo sapiens Norepinephrine transporter IC50 6.0 nM 10.1016/j.bmcl.2008.08.060
Homo sapiens Norepinephrine transporter IC50 7.943 nM 10.1016/j.bmcl.2011.01.019
Homo sapiens Norepinephrine transporter IC50 7.943 nM 10.1021/jm101312a
Homo sapiens Norepinephrine transporter IC50 8.3 nM 10.1016/j.bmc.2010.10.034
Homo sapiens Norepinephrine transporter IC50 15.0 nM 10.1016/j.bmcl.2008.05.057
Homo sapiens Norepinephrine transporter IC50 15.0 nM 10.1016/j.bmcl.2008.07.050
Homo sapiens Norepinephrine transporter IC50 18.0 nM 10.1021/jm3008294
Homo sapiens Norepinephrine transporter IC50 20.0 nM 10.1016/j.bmcl.2014.06.026
Homo sapiens Norepinephrine transporter IC50 20.0 nM 10.1021/ml500187a
Homo sapiens Norepinephrine transporter Inhibition 78.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Norepinephrine transporter Inhibition 78.0 % 10.1021/jm3008294
Homo sapiens Norepinephrine transporter Inhibition 78.0 % 10.1021/ml500187a
Homo sapiens Norepinephrine transporter Inhibition 83.7 % 10.1021/jm701602g
Homo sapiens Norepinephrine transporter Inhibition 92.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Norepinephrine transporter Inhibition 100.0 % 10.1016/j.bmcl.2013.08.062
Homo sapiens Norepinephrine transporter Ki 1.6 nM 10.1021/jm049917p
Homo sapiens Norepinephrine transporter Ki 6.0 nM 10.1016/j.bmc.2009.09.023
Homo sapiens Norepinephrine transporter logEC50 -8.988 None 10.1021/jm9003413
Homo sapiens Norepinephrine transporter Ratio 0.05 None 10.1021/jm0100180
Homo sapiens Regulator of G-protein signaling 4 Potency 106.2 nM None
Homo sapiens Serotonin transporter IC50 277.0 nM 10.1016/j.bmcl.2008.08.060
Homo sapiens Serotonin transporter IC50 700.0 nM 10.1016/j.bmcl.2014.06.026
Homo sapiens Serotonin transporter IC50 700.0 nM 10.1021/jm3008294
Homo sapiens Serotonin transporter IC50 700.0 nM 10.1021/ml500187a
Homo sapiens Serotonin transporter IC50 1400.0 nM 10.1016/j.bmcl.2008.05.057
Homo sapiens Serotonin transporter IC50 1400.0 nM 10.1016/j.bmcl.2008.07.050
Homo sapiens Serotonin transporter Inhibition 9.9 % 10.1021/jm3008294
Homo sapiens Serotonin transporter Inhibition 10.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Serotonin transporter Inhibition 10.0 % 10.1021/ml500187a
Homo sapiens Serotonin transporter Inhibition 12.8 % 10.1021/jm701602g
Homo sapiens Serotonin transporter Inhibition 43.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Serotonin transporter Inhibition 54.0 % 10.1016/j.bmcl.2013.08.062
Homo sapiens Serotonin transporter Inhibition 85.0 % 10.1016/j.bmcl.2014.06.026
Homo sapiens Serotonin transporter Ki 1.4 nM 10.1021/jm0100180
Homo sapiens Serotonin transporter Ki 203.0 nM 10.1021/jm049917p
Rattus norvegicus Cytochrome P450 2C11 mechanism based inhibition nan None 10.2174/138920005774330639
Rattus norvegicus Dopamine transporter IC50 500.0 nM 10.1021/jm0309349
Rattus norvegicus Dopamine transporter Ki nan None 10.1039/D1MD00072A
Rattus norvegicus Norepinephrine transporter Ki 1.5 nM 10.1039/D1MD00072A
Rattus norvegicus Norepinephrine transporter Ki 9.9 nM 10.1021/jm0309349
Rattus norvegicus Rattus norvegicus IC50 10.0 nM 10.1021/jm00396a030
Rattus norvegicus Rattus norvegicus IC50 2000.0 nM 10.1021/jm00396a030
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 1000.0 nM 10.1021/jm0309349
Rattus norvegicus Serotonin 2a (5-HT2a) receptor IC50 1000.0 nM 10.1021/jm0309349
Rattus norvegicus Serotonin transporter IC50 500.0 nM 10.1021/jm0309349
Rattus norvegicus Serotonin transporter Ki 277.0 nM 10.1016/j.bmcl.2008.11.022
Rattus norvegicus Serotonin transporter Ki nan None 10.1039/D1MD00072A
Rattus norvegicus Transporter Ki 6.0 nM 10.1016/j.bmcl.2008.11.022
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
None ADMET Binding energy 11.5 kCal mol-1 10.1021/jm00378a021
None ADMET CL 3.0 mL.min-1.g-1 10.6019/CHEMBL3301361
None ADMET PPB 51.73 % 10.6019/CHEMBL3301361
None NON-PROTEIN TARGET Potency 2.7 nM None
None NON-PROTEIN TARGET Potency 5.3 nM None
None NON-PROTEIN TARGET Potency 3346.9 nM None
None NON-PROTEIN TARGET Potency 3755.3 nM None
None No relevant target LogD7.4 0.22 None 10.6019/CHEMBL3301361
None Unchecked Ac50 17.78 uM None
None Unchecked Ac50 22.39 uM None
None Unchecked AC50 17782.8 nM None
None Unchecked AC50 22387.2 nM None
None Unchecked Activity nan None 10.1016/j.bmcl.2013.07.052
None Unchecked Ki 3.5 nM 10.1016/j.ejmech.2010.12.018
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 18348.9 nM None
None Unchecked Potency 58991.7 nM None
None Unchecked Ratio 0.005 None 10.1021/jm00396a030
None Unchecked Ratio IC50 0.0 None 10.1021/ml500187a
None Unchecked Ratio IC50 1.6 None 10.1021/ml500187a
None Unchecked Ratio IC50 46.0 None 10.1016/j.bmcl.2008.08.060

Metabolism Information