ID: ALA206829
Max Phase: Preclinical
Molecular Formula: C7H4N2O6
Molecular Weight: 212.12
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 4,5-Dinitrobenzo[D][1,3]Dioxole
Synonyms from Alternative Forms(1):
Canonical SMILES: O=[N+]([O-])c1ccc2c(c1[N+](=O)[O-])OCO2
Standard InChI: InChI=1S/C7H4N2O6/c10-8(11)4-1-2-5-7(15-3-14-5)6(4)9(12)13/h1-2H,3H2
Standard InChI Key: PAHDCKCVXHLYQB-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 |
|---|
| 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: 212.12 | Molecular Weight (Monoisotopic): 212.0069 | AlogP: 1.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.74 | 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: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.54 | Np Likeness Score: -0.45 |
| 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):
