| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA258913
Max Phase: Preclinical
Molecular Formula: C11H10BrNO3
Molecular Weight: 284.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1CCOC1=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C11H10BrNO3/c12-8-3-1-7(2-4-8)10(14)13-9-5-6-16-11(9)15/h1-4,9H,5-6H2,(H,13,14)/t9-/m0/s1
Standard InChI Key: FKBDDIATWGVLAF-VIFPVBQESA-N
Associated Targets(non-human)
PhzR 76 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 284.11 | Molecular Weight (Monoisotopic): 282.9844 | AlogP: 1.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.84 | Np Likeness Score: -0.68 |
References
| 1. Mattmann ME, Geske GD, Worzalla GA, Chandler JR, Sappington KJ, Greenberg EP, Blackwell HE.. (2008) Synthetic ligands that activate and inhibit a quorum-sensing regulator in Pseudomonas aeruginosa., 18 (10): [PMID:18083553] [10.1016/j.bmcl.2007.11.095] |
Source
Source(1):