| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527540
Max Phase: Preclinical
Molecular Formula: C14H25NO2S
Molecular Weight: 271.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC(=O)N[C@H]1CCSC1=O
Standard InChI: InChI=1S/C14H25NO2S/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
Standard InChI Key: PZUMIWRJDZWNPN-LBPRGKRZSA-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: Unknown | 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: 271.43 | Molecular Weight (Monoisotopic): 271.1606 | AlogP: 3.28 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.94 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -0.56 |
References
| 1. Chbib C.. (2020) Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria., 28 (3): [PMID:31918952] [10.1016/j.bmc.2019.115282] |
Source
Source(1):