| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281370
Max Phase: Preclinical
Molecular Formula: C9H16O
Molecular Weight: 140.23
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C/C(C)=O
Standard InChI: InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+
Standard InChI Key: HDKLIZDXVUCLHQ-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: 140.23 | Molecular Weight (Monoisotopic): 140.1201 | AlogP: 2.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.42 | Np Likeness Score: 1.78 |
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):