| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4535946
Max Phase: Preclinical
Molecular Formula: C11H17NO4
Molecular Weight: 227.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CC(=O)CC(=O)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C11H17NO4/c1-7(2)5-8(13)6-10(14)12-9-3-4-16-11(9)15/h7,9H,3-6H2,1-2H3,(H,12,14)/t9-/m0/s1
Standard InChI Key: ARZSFUWKKPPDAB-VIFPVBQESA-N
Associated Targets(non-human)
Transcriptional activator protein luxR 400 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 227.26 | Molecular Weight (Monoisotopic): 227.1158 | AlogP: 0.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.10 | CX Basic pKa: | CX LogP: 0.57 | CX LogD: 0.57 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.55 | Np Likeness Score: 0.43 |
References
| 1. Chbib C.. (2020) Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria., 28 (3): [PMID:31918952] [10.1016/j.bmc.2019.115282] |
Source
Source(1):