3,4-Dimethoxyphenethylamine
AlkaPlorer ID: AK012443
Synonym: 3,4-Dimethoxybenzeneethanamine, Homoveratrylamine, 4-(β-Aminoethyl)veratrole, O,O-Dimethyldopamine
IUPAC Name: 2-(3,4-dimethoxyphenyl)ethanamine
Structure
SMILES: COC1=CC=C(CCN)C=C1OC
InChI: InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3
InChIKey: ANOUKFYBOAKOIR-UHFFFAOYSA-N
Reference
PubChem CID: 166095265
CAS: 120-20-7
LOTUS: LTS0077180
SuperNatural Ⅲ: SN0010375
NPASS: NPC120075
COCONUT: CNP0332750
Source
Properties Information
Molecule Weight: 181.235
TPSA？: 44.48
MolLogP？: 1.205
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Acinetobacter baumannii | Acinetobacter baumannii | Inhibition | 24.31 | % | 10.6019/CHEMBL4513141 |
| Bacillus subtilis | Bacillus subtilis | MIC | nan | None | 10.1016/j.bmcl.2013.02.005 |
| Bos taurus | Monoamine oxidase | MAO deamination | 16.0 | % | 10.1021/jm00143a017 |
| Bos taurus | Monoamine oxidase | MAO deamination | 64.0 | % | 10.1021/jm00143a017 |
| Candida albicans | Candida albicans | Inhibition | 2.72 | % | 10.6019/CHEMBL4513141 |
| Cryptococcus neoformans | Cryptococcus neoformans | Inhibition | -1.54 | % | 10.6019/CHEMBL4513141 |
| Equus caballus | Ferritin light chain | Potency | 11220.2 | nM | None |
| Escherichia coli | Escherichia coli | Inhibition | -3.33 | % | 10.6019/CHEMBL4513141 |
| Escherichia coli | Escherichia coli | MIC | 256.0 | ug.mL-1 | 10.1016/j.bmcl.2013.02.005 |
| Homo sapiens | Amine oxidase, copper containing | Activity | 0.0 | % | 10.1021/jm051076e |
| Homo sapiens | Cellular tumor antigen p53 | Potency | 50118.7 | nM | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 8912.5 | nM | None |
| Homo sapiens | Histone acetyltransferase GCN5 | Potency | 3162.3 | nM | None |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -4.5 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 12.8 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Homo sapiens | Activity | 0.2 | MU | 10.1021/jm00164a036 |
| Homo sapiens | Homo sapiens | Human potency | 1.0 | MU | 10.1021/jm00143a017 |
| Homo sapiens | Homo sapiens | Log activity | -1.0 | None | 10.1021/jm00164a036 |
| Homo sapiens | Homo sapiens | Ratio | 0.2 | None | 10.1021/jm00222a019 |
| Homo sapiens | Lysine-specific demethylase 4D-like | Potency | 39810.7 | nM | None |
| Homo sapiens | Serine-protein kinase ATM | Potency | 12589.3 | nM | None |
| Klebsiella pneumoniae | Klebsiella pneumoniae | Inhibition | 8.69 | % | 10.6019/CHEMBL4513141 |
| Mus musculus | Amine oxidase, copper containing | Activity | 3.8 | % | 10.1021/jm051076e |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 4147.5 | nM | None |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Inhibition | 4.73 | % | 10.6019/CHEMBL4513141 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | nan | None | 10.1016/j.bmcl.2013.02.005 |
| Rattus norvegicus | Serotonin (5-HT) receptor | Kd | 4365.16 | nM | 10.1021/jm00177a017 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 1.946 | % | 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 | -0.15 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 30.1 | % | 10.21203/rs.3.rs-23951/v1 |
| Staphylococcus aureus | Staphylococcus aureus | Inhibition | 8.89 | % | 10.6019/CHEMBL4513141 |