ID: ALA4092987
Chembl Id: CHEMBL4092987
PubChem CID: 137655148
Max Phase: Preclinical
Molecular Formula: C11H15NO2S
Molecular Weight: 225.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ccc(CSCC)cn1
Standard InChI: InChI=1S/C11H15NO2S/c1-3-14-11(13)10-6-5-9(7-12-10)8-15-4-2/h5-7H,3-4,8H2,1-2H3
Standard InChI Key: QBNMGSNZKQOKAD-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: 225.31 | Molecular Weight (Monoisotopic): 225.0823 | AlogP: 2.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.90 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: -1.45 |
| 1. Tung TT, Jakobsen TH, Dao TT, Fuglsang AT, Givskov M, Christensen SB, Nielsen J.. (2017) Fusaric acid and analogues as Gram-negative bacterial quorum sensing inhibitors., 126 [PMID:28033578] [10.1016/j.ejmech.2016.11.044] |
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