| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271044
Max Phase: Preclinical
Molecular Formula: C10H18O2
Molecular Weight: 170.25
Associated Items:
Representations
Canonical SMILES: CCCCCC/C=C/C(=O)CO
Standard InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-10(12)9-11/h7-8,11H,2-6,9H2,1H3/b8-7+
Standard InChI Key: PXSUDPBYSSPASV-BQYQJAHWSA-N
Associated Targets(non-human)
HTH-type transcriptional regulator LuxR 29 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: 170.25 | Molecular Weight (Monoisotopic): 170.1307 | AlogP: 2.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.47 | Np Likeness Score: 2.11 |
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):