ID: ALA4561684
Chembl Id: CHEMBL4561684
PubChem CID: 155558988
Max Phase: Preclinical
Molecular Formula: C13H15NO5S
Molecular Weight: 297.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Cc1ccccc1)CS(=O)(=O)NC1CCOC1=O
Standard InChI: InChI=1S/C13H15NO5S/c15-11(8-10-4-2-1-3-5-10)9-20(17,18)14-12-6-7-19-13(12)16/h1-5,12,14H,6-9H2
Standard InChI Key: GEKGUVJGHBCKAY-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: 297.33 | Molecular Weight (Monoisotopic): 297.0671 | AlogP: 0.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.73 | CX Basic pKa: ┄ | CX LogP: 0.51 | CX LogD: 0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.48 |
| 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(1):
