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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK323799

Synonym: None

IUPAC Name: N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide

Structure

SMILES: CCOC1=CC([C@@H](CS(C)(=O)=O)N2C(=O)C3=CC=CC(N=C(C)O)=C3C2=O)=CC=C1OC

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InChI: InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1

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InChIKey: IMOZEMNVLZVGJZ-QGZVFWFLSA-N

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Reference

PubChem CID: 11561674

CAS: 608141-41-9

NPASS: NPC484818

Source

Species Genus Family Order Class Phylum Kingdom Domain
Pinus massoniana Pinus Pinaceae Pinales Pinopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 460.5080000000002

TPSA？: 122.57

MolLogP？: 3.083700000000001

Number of H-Donors: 1

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump AC50 138563.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Blood IC50 110.0 nM 10.1021/jm900210d
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 IC50 10000.0 nM 10.1021/jm900210d
Homo sapiens Cytochrome P450 2C19 IC50 10000.0 nM 10.1021/jm900210d
Homo sapiens Cytochrome P450 2C9 IC50 10000.0 nM 10.1021/jm900210d
Homo sapiens Cytochrome P450 2D6 IC50 10000.0 nM 10.1021/jm900210d
Homo sapiens Cytochrome P450 3A4 IC50 10000.0 nM 10.1021/jm900210d
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Epidermal growth factor receptor erbB1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition 3.2 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 7.54 % 10.6019/CHEMBL4808148
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens PBMC IC50 77.0 nM 10.1021/jm900210d
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4 IC50 74.0 nM 10.1021/acs.jmedchem.9b02170
Homo sapiens Phosphodiesterase 4 IC50 74.0 nM 10.1021/jm900210d
Homo sapiens Phosphodiesterase 4 IC50 110.0 nM 10.1021/acs.jmedchem.9b00518
Homo sapiens Phosphodiesterase 4A Inhibition 8.0 % 10.1016/j.ejmech.2019.04.020
Homo sapiens Phosphodiesterase 4A Inhibition 57.0 % 10.1016/j.ejmech.2019.04.020
Homo sapiens Phosphodiesterase 4A Inhibition 91.0 % 10.1016/j.ejmech.2019.04.020
Homo sapiens Phosphodiesterase 4B IC50 24.0 nM 10.1021/acs.jmedchem.9b00193
Homo sapiens Phosphodiesterase 4B IC50 27.0 nM 10.1016/j.ejmech.2019.04.020
Homo sapiens Phosphodiesterase 4B IC50 30.0 nM 10.1021/acs.jmedchem.7b01751
Homo sapiens Phosphodiesterase 4B IC50 74.0 nM 10.1016/j.bmc.2016.09.011
Homo sapiens Phosphodiesterase 4B Imax 100.0 % 10.1021/acs.jmedchem.9b00193
Homo sapiens Phosphodiesterase 4B Inhibition nan % 10.1016/j.bmc.2016.09.011
Homo sapiens Phosphodiesterase 4D AC50 2.7 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D IC50 33.0 nM 10.1016/j.ejmech.2019.04.020
Homo sapiens Phosphodiesterase 4D IC50 35.0 nM 10.1021/acs.jmedchem.9b00193
Homo sapiens Phosphodiesterase 4D IC50 47.6 nM 10.1021/acs.jnatprod.9b01269
Homo sapiens Phosphodiesterase 4D IC50 74.0 nM 10.1021/acs.jmedchem.9b00518
Homo sapiens Phosphodiesterase 4D IC50 540.0 nM 10.1021/acs.jmedchem.0c00060
Homo sapiens Phosphodiesterase 4D Imax 99.0 % 10.1021/acs.jmedchem.9b00193
Homo sapiens Plasma PPB 90.0 % 10.1021/jm900210d
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Receptor protein-tyrosine kinase erbB-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 4500.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Sodium channel protein type V alpha subunit AC50 50000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Voltage-gated L-type calcium channel alpha-1C subunit AC50 50000.0 nM 10.1038/s41467-023-40064-9
Mus musculus Mus musculus Activity nan None 10.1016/j.bmc.2021.116015
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.9b00518
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus AUC 11000.0 ng.hr.mL-1 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus AUC 14000.0 ng.hr.mL-1 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus CL 8.333 mL.min-1.kg-1 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus Cmax 2388.66 nM 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus Cmax 14331.94 nM 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus ED50 0.03 mg.kg-1 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus ED50 0.3 mg.kg-1 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus F 64.0 % 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus T1/2 3.0 hr 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus T1/2 5.0 hr 10.1021/jm900210d
Rattus norvegicus Rattus norvegicus Vdss 2.0 L.kg-1 10.1021/jm900210d
Rattus norvegicus Synaptic vesicular amine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -0.6639 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 13.15 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2459 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.02 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.06 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 5.54 % 10.21203/rs.3.rs-23951/v1
None ADMET Activity nan None 10.1016/j.bmc.2021.116015
None ADMET Drug recovery 92.12 % 10.1021/acs.jmedchem.9b00518
None ADMET Drug recovery 96.68 % 10.1021/acs.jmedchem.9b00518
None ADMET Fabs 100.0 % 10.1021/acs.jmedchem.9b00518
None ADMET Papp 14.93 10'-6 cm/s 10.1021/acs.jmedchem.9b00518
None ADMET Papp 29.02 10'-6 cm/s 10.1021/acs.jmedchem.9b00518
None ADMET Ratio 1.9 None 10.1021/acs.jmedchem.9b00518
None ADMET T1/2 1.0 hr 10.1021/jm900210d
None No relevant target pKa 9.8 None 10.1124/dmd.112.050278
None Unchecked IC50 21.0 nM 10.1021/acs.jmedchem.9b00193
None Unchecked IC50 23.0 nM 10.1021/acs.jmedchem.9b00193
None Unchecked IC50 26.0 nM 10.1021/acs.jmedchem.9b00193
None Unchecked IC50 32.0 nM 10.1021/acs.jmedchem.9b00193
None Unchecked IC50 77.0 nM 10.1016/j.bmc.2016.09.011
None Unchecked Imax 96.0 % 10.1021/acs.jmedchem.9b00193
None Unchecked Imax 97.0 % 10.1021/acs.jmedchem.9b00193
None Unchecked Imax 98.0 % 10.1021/acs.jmedchem.9b00193
None Unchecked Inhibition 13.0 % 10.1016/j.ejmech.2019.04.020
None Unchecked Inhibition 58.0 % 10.1016/j.ejmech.2019.04.020
None Unchecked Inhibition 89.0 % 10.1016/j.ejmech.2019.04.020
None Unchecked Inhibition nan % 10.1016/j.bmc.2016.09.011

Metabolism Information