ID: ALA16015
Chembl Id: CHEMBL16015
PubChem CID: 44270640
Max Phase: Preclinical
Molecular Formula: C13H15NO4
Molecular Weight: 249.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COCc1ccccc1)NC1CCOC1=O
Standard InChI: InChI=1S/C13H15NO4/c15-12(14-11-6-7-18-13(11)16)9-17-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)
Standard InChI Key: MDDLQXZWYAMHHY-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: 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: 249.27 | Molecular Weight (Monoisotopic): 249.1001 | AlogP: 0.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.01 | CX Basic pKa: ┄ | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -0.74 |
| 1. Reverchon S, Chantegrel B, Deshayes C, Doutheau A, Cotte-Pattat N.. (2002) New synthetic analogues of N-acyl homoserine lactones as agonists or antagonists of transcriptional regulators involved in bacterial quorum sensing., 12 (8): [PMID:11934577] [10.1016/s0960-894x(02)00124-5] |
| 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):
