| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4085245
Max Phase: Preclinical
Molecular Formula: C8H7NO5
Molecular Weight: 197.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1ccc(C(=O)O)nc1
Standard InChI: InChI=1S/C8H7NO5/c10-7(11)4-14-5-1-2-6(8(12)13)9-3-5/h1-3H,4H2,(H,10,11)(H,12,13)
Standard InChI Key: RJPLJRBPSMJUEE-UHFFFAOYSA-N
Associated Targets(non-human)
Regulatory protein RhlR 305 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: 197.15 | Molecular Weight (Monoisotopic): 197.0324 | AlogP: 0.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.72 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.14 | CX Basic pKa: 6.08 | CX LogP: -1.51 | CX LogD: -6.22 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.72 | Np Likeness Score: -0.80 |
References
| 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] |
Source
Source(1):