| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268907
Max Phase: Preclinical
Molecular Formula: C18H26INO2
Molecular Weight: 415.31
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)CC(=O)Nc1cccc(I)c1
Standard InChI: InChI=1S/C18H26INO2/c1-2-3-4-5-6-7-8-12-17(21)14-18(22)20-16-11-9-10-15(19)13-16/h9-11,13H,2-8,12,14H2,1H3,(H,20,22)
Standard InChI Key: UHJWWGHDYQWNHG-UHFFFAOYSA-N
Associated Targets(non-human)
Transcriptional activator protein lasR 432 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 415.31 | Molecular Weight (Monoisotopic): 415.1008 | AlogP: 5.33 | #Rotatable Bonds: 11 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.51 | CX Basic pKa: | CX LogP: 6.17 | CX LogD: 6.17 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.30 | Np Likeness Score: -0.67 |
References
| 1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C.. (2021) Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review., 226 [PMID:34626877] [10.1016/j.ejmech.2021.113864] |
Source
Source(1):