| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284278
Max Phase: Preclinical
Molecular Formula: C5H7FO3
Molecular Weight: 134.11
Associated Items:
Representations
Canonical SMILES: CC(=O)C(=O)C(F)CO
Standard InChI: InChI=1S/C5H7FO3/c1-3(8)5(9)4(6)2-7/h4,7H,2H2,1H3
Standard InChI Key: BTEZDCOAIUGWAC-UHFFFAOYSA-N
Associated Targets(non-human)
Vibrio harveyi 399 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 134.11 | Molecular Weight (Monoisotopic): 134.0379 | AlogP: -0.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: | CX LogP: -0.01 | CX LogD: -0.01 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.53 | Np Likeness Score: 0.09 |
References
| 1. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H.. (2020) Current advances in Vibrio harveyi quorum sensing as drug discovery targets., 207 [PMID:32871343] [10.1016/j.ejmech.2020.112741] |
Source
Source(1):