| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544667
Max Phase: Preclinical
Molecular Formula: C12H15NO3
Molecular Weight: 221.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)CC(=O)Nc1cccc(OC)c1
Standard InChI: InChI=1S/C12H15NO3/c1-3-10(14)8-12(15)13-9-5-4-6-11(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15)
Standard InChI Key: WTCFHPFCQXRIJX-UHFFFAOYSA-N
Associated Targets(non-human)
Transcriptional activator protein lasR 432 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: 221.26 | Molecular Weight (Monoisotopic): 221.1052 | AlogP: 2.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.80 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -1.07 |
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):