ID: ALA359766
Chembl Id: CHEMBL359766
PubChem CID: 44394418
Max Phase: Preclinical
Molecular Formula: C8H15NO4S
Molecular Weight: 221.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCS(=O)(=O)NC1CCOC1=O
Standard InChI: InChI=1S/C8H15NO4S/c1-2-3-6-14(11,12)9-7-4-5-13-8(7)10/h7,9H,2-6H2,1H3
Standard InChI Key: GSTUTQUVYFZLFS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 221.28 | Molecular Weight (Monoisotopic): 221.0722 | AlogP: 0.02 | #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: 8.63 | CX Basic pKa: ┄ | CX LogP: -0.11 | CX LogD: -0.13 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: -0.72 |
| 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] |
Source(1):
