ID: ALA184464
Chembl Id: CHEMBL184464
PubChem CID: 44394448
Max Phase: Preclinical
Molecular Formula: C12H15NO4S
Molecular Weight: 269.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1OCCC1NS(=O)(=O)CCc1ccccc1
Standard InChI: InChI=1S/C12H15NO4S/c14-12-11(6-8-17-12)13-18(15,16)9-7-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2
Standard InChI Key: PWOYPKXAFMTVTA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 269.32 | Molecular Weight (Monoisotopic): 269.0722 | AlogP: 0.46 | #Rotatable Bonds: 5 |
| 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: 8.48 | CX Basic pKa: ┄ | CX LogP: 0.58 | CX LogD: 0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.68 |
| 1. Castang S, Chantegrel B, Deshayes C, Dolmazon R, Gouet P, Haser R, Reverchon S, Nasser W, Hugouvieux-Cotte-Pattat N, Doutheau A.. (2004) N-Sulfonyl homoserine lactones as antagonists of bacterial quorum sensing., 14 (20): [PMID:15380216] [10.1016/j.bmcl.2004.07.088] |
| 2. 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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