| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2063597
Max Phase: Preclinical
Molecular Formula: C16H29N3O2
Molecular Weight: 295.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCc1cn(CC(=O)O)nn1
Standard InChI: InChI=1S/C16H29N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-19(18-17-15)14-16(20)21/h13H,2-12,14H2,1H3,(H,20,21)
Standard InChI Key: YDRZMNRMSGWEPU-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: 295.43 | Molecular Weight (Monoisotopic): 295.2260 | AlogP: 3.83 | #Rotatable Bonds: 13 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: 0.53 | CX LogP: 4.78 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -0.82 |
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):