ID: ALA4292339
Chembl Id: CHEMBL4292339
PubChem CID: 117976096
Max Phase: Preclinical
Molecular Formula: C15H18BrNO3S
Molecular Weight: 372.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCCOc1cccc(Br)c1)NC1CCSC1=O
Standard InChI: InChI=1S/C15H18BrNO3S/c16-11-4-3-5-12(10-11)20-8-2-1-6-14(18)17-13-7-9-21-15(13)19/h3-5,10,13H,1-2,6-9H2,(H,17,18)
Standard InChI Key: YXDQNVZRRGTPNR-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: 372.28 | Molecular Weight (Monoisotopic): 371.0191 | AlogP: 3.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.17 | CX Basic pKa: ┄ | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.23 |
| 1. Soukarieh F, Williams P, Stocks MJ, Cámara M.. (2018) Pseudomonas aeruginosa Quorum Sensing Systems as Drug Discovery Targets: Current Position and Future Perspectives., 61 (23): [PMID:29999316] [10.1021/acs.jmedchem.8b00540] |
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