| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2063601
Max Phase: Preclinical
Molecular Formula: C9H15N3O2
Molecular Weight: 197.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCn1cc(CC(=O)O)nn1
Standard InChI: InChI=1S/C9H15N3O2/c1-2-3-4-5-12-7-8(10-11-12)6-9(13)14/h7H,2-6H2,1H3,(H,13,14)
Standard InChI Key: RNBFZUQHIRSSHJ-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: 197.24 | Molecular Weight (Monoisotopic): 197.1164 | AlogP: 1.10 | #Rotatable Bonds: 6 |
| 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: 3.78 | CX Basic pKa: 0.17 | CX LogP: 1.81 | CX LogD: -1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.69 | Np Likeness Score: -1.47 |
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):