| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4754649
Max Phase: Preclinical
Molecular Formula: C12H17NO
Molecular Weight: 191.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C12H17NO/c1-2-3-5-10-12(14)13-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3,(H,13,14)
Standard InChI Key: JBTCHCWUNMZNEO-UHFFFAOYSA-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: 191.27 | Molecular Weight (Monoisotopic): 191.1310 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: -1.03 |
References
| 1. Majik MS,Gawas UB,Mandrekar VK. (2020) Next generation quorum sensing inhibitors: Accounts on structure activity relationship studies and biological activities., 28 (21): [PMID:33065436] [10.1016/j.bmc.2020.115728] |
Source
Source(1):