| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2063600
Max Phase: Preclinical
Molecular Formula: C11H19N3O2
Molecular Weight: 225.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCn1cc(CC(=O)OCC)nn1
Standard InChI: InChI=1S/C11H19N3O2/c1-3-5-6-7-14-9-10(12-13-14)8-11(15)16-4-2/h9H,3-8H2,1-2H3
Standard InChI Key: DWJMQTCUURPTCZ-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: 225.29 | Molecular Weight (Monoisotopic): 225.1477 | AlogP: 1.57 | #Rotatable Bonds: 7 |
| 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: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.52 | Np Likeness Score: -1.63 |
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):