| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2062537
Max Phase: Preclinical
Molecular Formula: C18H33N3O2
Molecular Weight: 323.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCn1cc(CC(=O)OCC)nn1
Standard InChI: InChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-21-16-17(19-20-21)15-18(22)23-4-2/h16H,3-15H2,1-2H3
Standard InChI Key: LWPRAKFJCGMQEK-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: Small molecule | 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: 323.48 | Molecular Weight (Monoisotopic): 323.2573 | AlogP: 4.30 | #Rotatable Bonds: 14 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.17 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -1.09 |
References
| 1. Sabbah M, Fontaine F, Grand L, Boukraa M, Efrit ML, Doutheau A, Soulère L, Queneau Y.. (2012) Synthesis and biological evaluation of new N-acyl-homoserine-lactone analogues, based on triazole and tetrazole scaffolds, acting as LuxR-dependent quorum sensing modulators., 20 (15): [PMID:22748707] [10.1016/j.bmc.2012.06.007] |
Source
Source(1):