3-Methylbutanoic acid; Amide
AlkaPlorer ID: AK305960
Synonym: 3-Methylbutanamide, Isovaleramide, NPS 1776
IUPAC Name: 3-methylbutanamide
Structure
SMILES: CC(C)CC(=N)O
InChI: InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)
InChIKey: SANOUVWGPVYVAV-UHFFFAOYSA-N
Reference
Fatty acid amides from freshwater green alga Rhizoclonium hieroglyphicum
PubChem CID: 10930
CAS: 541-46-8
LOTUS: LTS0209997
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rhizoclonium hieroglyphicum | Rhizoclonium | Cladophoraceae | Cladophorales | Ulvophyceae | Chlorophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 101.149
TPSA？: 44.08
MolLogP？: 1.56777
Number of H-Donors: 2
Number of H-Acceptors: 1
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Equus caballus | Alcohol dehydrogenase | Ki | 20000.0 | nM | 10.1021/jm00360a024 |
| Equus caballus | Alcohol dehydrogenase | Kii | 20.0 | uM | 10.1021/jm00360a024 |
| Equus caballus | Alcohol dehydrogenase | Kii | 460.0 | uM | 10.1021/jm00360a024 |
| Equus caballus | Alcohol dehydrogenase | Kis | 11.0 | uM | 10.1021/jm00360a024 |
| Equus caballus | Alcohol dehydrogenase | Kis | 160.0 | uM | 10.1021/jm00360a024 |
| Equus caballus | Alcohol dehydrogenase | Km | 150000.0 | nM | 10.1021/jm00360a024 |
| Equus caballus | Alcohol dehydrogenase | Km | 900000.0 | nM | 10.1021/jm00360a024 |
| Homo sapiens | Alcohol dehydrogenase | Km | 510000.0 | nM | 10.1021/jm00360a024 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -14.65 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -3.14 | % | 10.6019/CHEMBL4808148 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 10.61 | % | 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 | -4.53 | % | 10.21203/rs.3.rs-23951/v1 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 0.13 | % | 10.6019/CHEMBL4495565 |
| None | No relevant target | LogP | -1.64 | None | 10.1021/jm00218a017 |
| None | No relevant target | LogP | -0.77 | None | 10.1021/jm00218a017 |
| None | Unchecked | Inhibition | 78.0 | % | 10.1021/jm00360a024 |
| None | Unchecked | Kii | 20.0 | uM | 10.1021/jm00360a024 |
| None | Unchecked | Kii | 180.0 | uM kg-1 | 10.1021/jm00360a024 |
| None | Unchecked | Km | 1500.0 | uM kg-1 | 10.1021/jm00360a024 |