| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280360
Max Phase: Preclinical
Molecular Formula: C8H14O4
Molecular Weight: 174.20
Associated Items:
Representations
Canonical SMILES: CC(C)CC(=O)C(=O)C(O)CO
Standard InChI: InChI=1S/C8H14O4/c1-5(2)3-6(10)8(12)7(11)4-9/h5,7,9,11H,3-4H2,1-2H3
Standard InChI Key: UKHFWTSLPZTZFU-UHFFFAOYSA-N
Associated Targets(non-human)
Autoinducer 2-binding periplasmic protein luxP 60 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: 174.20 | Molecular Weight (Monoisotopic): 174.0892 | AlogP: -0.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.48 | CX Basic pKa: | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.55 | Np Likeness Score: 0.86 |
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):