Vanitiolide
AlkaPlorer ID: AK562144
Synonym: None
IUPAC Name: (4-hydroxy-3-methoxyphenyl)-morpholin-4-ylmethanethione
Structure
SMILES: COC1=CC(C(=S)N2CCOCC2)=CC=C1O
InChI: InChI=1S/C12H15NO3S/c1-15-11-8-9(2-3-10(11)14)12(17)13-4-6-16-7-5-13/h2-3,8,14H,4-7H2,1H3
InChIKey: WQYRHRAZNNRDIA-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 253.32299999999995
TPSA？: 41.93000000000001
MolLogP？: 1.4085
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 39810.7 | nM | None |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 18869.9 | nM | None |
| Homo sapiens | DNA polymerase iota | Potency | 100000.0 | nM | None |
| Homo sapiens | Glutaminase kidney isoform, mitochondrial | Potency | 35481.3 | nM | None |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 5.18 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 16.03 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 19952.6 | nM | None |
| Homo sapiens | Polyadenylate-binding protein 1 | IC50 | 66000.0 | nM | None |
| Homo sapiens | Serine/threonine-protein kinase PLK1 | Potency | 11917.3 | nM | None |
| Homo sapiens | Werner syndrome ATP-dependent helicase | Potency | 50118.7 | nM | None |
| Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) | Replicase polyprotein 1ab | IC50 | 10000.0 | nM | 10.6019/CHEMBL4495564 |
| Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) | Replicase polyprotein 1ab | Inhibition | 0.0 | % | 10.6019/CHEMBL4495564 |
| Rattus norvegicus | Peripheral myelin protein 22 | Potency | 5102.8 | nM | None |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | IC50 | 1320.0 | nM | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 99.91 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.01 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 0.86 | % | 10.21203/rs.3.rs-23951/v1 |
| None | Unchecked | Ac50 | 11.22 | uM | None |
| None | Unchecked | Ac50 | 19.95 | uM | None |
| None | Unchecked | AC50 | 11220.2 | nM | None |
| None | Unchecked | AC50 | 19952.6 | nM | None |