| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA400737
Max Phase: Preclinical
Molecular Formula: C6H4N2O7
Molecular Weight: 216.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c(O)c1O
Standard InChI: InChI=1S/C6H4N2O7/c9-4-2(7(12)13)1-3(8(14)15)5(10)6(4)11/h1,9-11H
Standard InChI Key: JJPIRJNQXIJGPL-UHFFFAOYSA-N
Associated Targets(non-human)
Autoinducer 2-binding periplasmic protein luxP 60 Activities
Vibrio harveyi 399 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 216.10 | Molecular Weight (Monoisotopic): 216.0019 | AlogP: 0.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 146.97 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.73 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: -2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.37 | Np Likeness Score: -0.31 |
References
| 1. Ni N, Choudhary G, Li M, Wang B.. (2008) Pyrogallol and its analogs can antagonize bacterial quorum sensing in Vibrio harveyi., 18 (5): [PMID:18262415] [10.1016/j.bmcl.2008.01.081] |
Source
Source(1):