ID: ALA4434909
Chembl Id: CHEMBL4434909
PubChem CID: 86010470
Max Phase: Preclinical
Molecular Formula: C11H13NO4S
Molecular Weight: 255.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1OCCC1NS(=O)(=O)Cc1ccccc1
Standard InChI: InChI=1S/C11H13NO4S/c13-11-10(6-7-16-11)12-17(14,15)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
Standard InChI Key: PGNPRCZCXOLWNN-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: 255.29 | Molecular Weight (Monoisotopic): 255.0565 | AlogP: 0.42 | #Rotatable Bonds: 4 |
| 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: 8.37 | CX Basic pKa: ┄ | CX LogP: 0.29 | CX LogD: 0.25 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -0.85 |
| 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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