| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757784
Max Phase: Preclinical
Molecular Formula: C12H16N2O3
Molecular Weight: 236.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)Nc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H16N2O3/c1-2-3-4-9-12(15)13-10-7-5-6-8-11(10)14(16)17/h5-8H,2-4,9H2,1H3,(H,13,15)
Standard InChI Key: RLKAJJMNWDDHHM-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: 236.27 | Molecular Weight (Monoisotopic): 236.1161 | AlogP: 3.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.47 | Np Likeness Score: -1.51 |
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):