2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
AlkaPlorer ID: AK011755
Synonym: None
IUPAC Name: (1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
Structure
SMILES: COC1=CC=CC([C@]2(O)CCCC[C@H]2CN(C)C)=C1
InChI: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m0/s1
InChIKey: TVYLLZQTGLZFBW-GOEBONIOSA-N
Source
Properties Information
Molecule Weight: 263.3809999999999
TPSA？: 32.7
MolLogP？: 2.6346000000000007
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Bile salt export pump | IC50 | 133000.0 | nM | 10.1093/toxsci/kft176 |
| Homo sapiens | Canalicular multispecific organic anion transporter 1 | IC50 | nan | None | 10.1093/toxsci/kft176 |
| Homo sapiens | Canalicular multispecific organic anion transporter 2 | IC50 | nan | None | 10.1093/toxsci/kft176 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -16.88 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 4.11 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Multidrug resistance-associated protein 4 | IC50 | nan | None | 10.1093/toxsci/kft176 |
| Mus musculus | Mus musculus | Inhibition | 72.84 | % | 10.1016/j.ejmech.2016.12.052 |
| Mus musculus | Mus musculus | Inhibition | 88.6 | % | 10.1016/j.ejmech.2016.12.052 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 2.552 | % | 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 | -4.56 | % | 10.21203/rs.3.rs-23951/v1 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.19 | % | 10.6019/CHEMBL4495565 |