| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5177343
Max Phase: Preclinical
Molecular Formula: C23H19N3O5S
Molecular Weight: 449.49
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccc(-c4ccccc4)c3)cc2N)cc1
Standard InChI: InChI=1S/C23H19N3O5S/c1-30-19-10-12-20(13-11-19)32(28,29)26-21(24)15-22(25-26)31-23(27)18-9-5-8-17(14-18)16-6-3-2-4-7-16/h2-15H,24H2,1H3
Standard InChI Key: OHVOENYWQLMIOM-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: 449.49 | Molecular Weight (Monoisotopic): 449.1045 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.07 |
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):