| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413975
Max Phase: Preclinical
Molecular Formula: C16H18N2O6
Molecular Weight: 334.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OC(C)(C)C)c(C)[n+]2[O-]
Standard InChI: InChI=1S/C16H18N2O6/c1-9-13(15(20)24-16(2,3)4)18(22)12-8-10(14(19)23-5)6-7-11(12)17(9)21/h6-8H,1-5H3
Standard InChI Key: FZAQHTRSUHWALU-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: 334.33 | Molecular Weight (Monoisotopic): 334.1165 | AlogP: 1.16 | #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: 0.78 | CX LogD: 0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.27 |
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):