| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583701
Max Phase: Preclinical
Molecular Formula: C13H15NO3S
Molecular Weight: 265.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(SCC(=O)N[C@H]2CCOC2=O)cc1
Standard InChI: InChI=1S/C13H15NO3S/c1-9-2-4-10(5-3-9)18-8-12(15)14-11-6-7-17-13(11)16/h2-5,11H,6-8H2,1H3,(H,14,15)/t11-/m0/s1
Standard InChI Key: LXSWHHDDJZUZPN-NSHDSACASA-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: 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: 265.33 | Molecular Weight (Monoisotopic): 265.0773 | AlogP: 1.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.16 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -1.26 |
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):