4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate
AlkaPlorer ID: AK320004
Synonym: None
IUPAC Name: [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
Structure
SMILES: CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)C
InChI: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
InChIKey: XLMALTXPSGQGBX-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 339.47900000000016
TPSA？: 29.54
MolLogP？: 4.275500000000004
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HERG | IC50 | 2754.23 | nM | 10.1016/j.ejmech.2010.11.042 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -18.31 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 0.07 | % | 10.6019/CHEMBL4808148 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 12.4 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.19 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 7.62 | % | 10.21203/rs.3.rs-23951/v1 |