| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA556671
Max Phase: Preclinical
Molecular Formula: C6H10N2O8
Molecular Weight: 238.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])OC1CCC(O[N+](=O)[O-])C(O)C1O
Standard InChI: InChI=1S/C6H10N2O8/c9-5-3(15-7(11)12)1-2-4(6(5)10)16-8(13)14/h3-6,9-10H,1-2H2
Standard InChI Key: UUWYEFLMUYTPBD-UHFFFAOYSA-N
Associated Targets(Human)
Glutathione reductase 335 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: 238.15 | Molecular Weight (Monoisotopic): 238.0437 | AlogP: -1.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: | CX LogP: -0.55 | CX LogD: -0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.45 | Np Likeness Score: 0.54 |
References
| 1. Sentürk M, Talaz O, Ekinci D, Cavdar H, Küfrevioğlu OI.. (2009) In vitro inhibition of human erythrocyte glutathione reductase by some new organic nitrates., 19 (13): [PMID:19447620] [10.1016/j.bmcl.2009.04.087] |
Source
Source(1):