| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273229
Max Phase: Preclinical
Molecular Formula: C7H12O2
Molecular Weight: 128.17
Associated Items:
Representations
Canonical SMILES: CCCC/C=C/C(=O)O
Standard InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
Standard InChI Key: YURNCBVQZBJDAJ-AATRIKPKSA-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: 128.17 | Molecular Weight (Monoisotopic): 128.0837 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.00 | CX Basic pKa: | CX LogP: 2.25 | CX LogD: -0.11 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.46 | Np Likeness Score: 1.74 |
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):