| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206550
Max Phase: Preclinical
Molecular Formula: C16H10N4O5
Molecular Weight: 338.28
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3ccccc23)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H10N4O5/c21-16-8-7-13(11-3-1-2-4-12(11)16)17-18-14-6-5-10(19(22)23)9-15(14)20(24)25/h1-9,21H
Standard InChI Key: UZDCSGURJIPTEA-UHFFFAOYSA-N
Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 338.28 | Molecular Weight (Monoisotopic): 338.0651 | AlogP: 4.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.30 | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -0.75 |
References
| 1. Murtuja S, Shilkar D, Sarkar B, Sinha BN, Jayaprakash V.. (2021) A short survey of dengue protease inhibitor development in the past 6 years (2015-2020) with an emphasis on similarities between DENV and SARS-CoV-2 proteases., 49 [PMID:34601454] [10.1016/j.bmc.2021.116415] |
Source
Source(1):