ID: ALA4473171
Chembl Id: CHEMBL4473171
PubChem CID: 74218373
Max Phase: Preclinical
Molecular Formula: C13H25NO4S
Molecular Weight: 291.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCS(=O)(=O)NC1CCOC1=O
Standard InChI: InChI=1S/C13H25NO4S/c1-2-3-4-5-6-7-8-11-19(16,17)14-12-9-10-18-13(12)15/h12,14H,2-11H2,1H3
Standard InChI Key: FRGUSIGWHOYJMP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 291.41 | Molecular Weight (Monoisotopic): 291.1504 | AlogP: 1.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.63 | CX Basic pKa: ┄ | CX LogP: 2.11 | CX LogD: 2.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.49 | Np Likeness Score: -0.33 |
| 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] |
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