| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413973
Max Phase: Preclinical
Molecular Formula: C13H12N2O6
Molecular Weight: 292.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OC)c(C)[n+]2[O-]
Standard InChI: InChI=1S/C13H12N2O6/c1-7-11(13(17)21-3)15(19)10-6-8(12(16)20-2)4-5-9(10)14(7)18/h4-6H,1-3H3
Standard InChI Key: LRLFOFOIAIWZPB-UHFFFAOYSA-N
Associated Targets(non-human)
Entamoeba histolytica 2676 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: 292.25 | Molecular Weight (Monoisotopic): 292.0695 | AlogP: -0.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.39 | CX LogP: -0.27 | CX LogD: -0.27 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.44 | Np Likeness Score: -0.17 |
References
| 1. Duque-Montaño BE, Gómez-Caro LC, Sanchez-Sanchez M, Monge A, Hernández-Baltazar E, Rivera G, Torres-Angeles O.. (2013) Synthesis and in vitro evaluation of new ethyl and methyl quinoxaline-7-carboxylate 1,4-di-N-oxide against Entamoeba histolytica., 21 (15): [PMID:23787289] [10.1016/j.bmc.2013.05.036] |
Source
Source(1):