ID: ALA380953
Max Phase: Preclinical
Molecular Formula: C8H4N4O4
Molecular Weight: 220.14
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 6,7-Dinitroquinoxaline
Synonyms from Alternative Forms(1):
Canonical SMILES: O=[N+]([O-])c1cc2nccnc2cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C8H4N4O4/c13-11(14)7-3-5-6(10-2-1-9-5)4-8(7)12(15)16/h1-4H
Standard InChI Key: MRCFKNAXRGITFV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 220.14 | Molecular Weight (Monoisotopic): 220.0233 | AlogP: 1.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 112.06 | 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: | CX LogP: 1.18 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.56 | Np Likeness Score: -0.87 |
| 1. Andricopulo AD, Akoachere MB, Krogh R, Nickel C, McLeish MJ, Kenyon GL, Arscott LD, Williams CH, Davioud-Charvet E, Becker K.. (2006) Specific inhibitors of Plasmodium falciparum thioredoxin reductase as potential antimalarial agents., 16 (8): [PMID:16458512] [10.1016/j.bmcl.2006.01.027] |
Source(1):
