| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2063599
Max Phase: Preclinical
Molecular Formula: C9H16N4O2
Molecular Weight: 212.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cn(CC(=O)NO)nn1
Standard InChI: InChI=1S/C9H16N4O2/c1-2-3-4-5-8-6-13(12-10-8)7-9(14)11-15/h6,15H,2-5,7H2,1H3,(H,11,14)
Standard InChI Key: GHUODOMRJSYGCH-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: 212.25 | Molecular Weight (Monoisotopic): 212.1273 | AlogP: 0.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.70 | CX Basic pKa: 0.54 | CX LogP: 0.85 | CX LogD: 0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.41 | Np Likeness Score: -1.41 |
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):