| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4063619
Max Phase: Preclinical
Molecular Formula: C12H19N3O
Molecular Weight: 221.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1ccc(NCCC)cn1
Standard InChI: InChI=1S/C12H19N3O/c1-3-7-13-10-5-6-11(15-9-10)12(16)14-8-4-2/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,14,16)
Standard InChI Key: KQKBIVINKSMCEF-UHFFFAOYSA-N
Associated Targets(non-human)
Regulatory protein RhlR 305 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: 221.30 | Molecular Weight (Monoisotopic): 221.1528 | AlogP: 2.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.32 | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -1.73 |
References
| 1. Tung TT, Jakobsen TH, Dao TT, Fuglsang AT, Givskov M, Christensen SB, Nielsen J.. (2017) Fusaric acid and analogues as Gram-negative bacterial quorum sensing inhibitors., 126 [PMID:28033578] [10.1016/j.ejmech.2016.11.044] |
Source
Source(1):