1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
AlkaPlorer ID: AK091457
Synonym: None
IUPAC Name: 1-[(1R)-1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
Structure
SMILES: C[C@H](C1=CC2=CC=CC=C2S1)N(O)C(N)=O
InChI: InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)/t7-/m1/s1
InChIKey: MWLSOWXNZPKENC-SSDOTTSWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 236.296
TPSA？: 66.56
MolLogP？: 2.7322
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Glycine max | Seed lipoxygenase-1 | IC50 | 100000.0 | nM | 10.1016/j.bmc.2015.12.040 |
| Homo sapiens | Arachidonate 5-lipoxygenase | IC50 | 1100.0 | nM | 10.1016/j.bmc.2015.12.040 |
| Homo sapiens | Cytochrome P450 1A2 | Ki | 66000.0 | nM | 10.2174/138920005774330639 |
| Homo sapiens | Cytochrome P450 1A2 | Kinact | 0.012 | min-1 | 10.2174/138920005774330639 |
| Rattus norvegicus | Brain | IC50 | 50000.0 | nM | 10.1016/j.bmc.2015.12.040 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 11.76 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.1 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 6.8 | % | 10.21203/rs.3.rs-23951/v1 |
| None | ADMET | GT rate | 0.055 | nM min-1 (mg of protein)-1 | 10.1021/jm9700474 |
| None | ADMET | T1/2 | 0.44 | hr | 10.1021/jm9700474 |
| None | No relevant target | EC50 | 14000.0 | nM | 10.1016/j.bmc.2015.12.040 |
| None | No relevant target | IC50 | 43000.0 | nM | 10.1016/j.bmc.2015.12.040 |