| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5202407
Max Phase: Preclinical
Molecular Formula: C20H12N4O5S2
Molecular Weight: 452.47
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccc(Sc2ccc([N+](=O)[O-])cc2)c1
Standard InChI: InChI=1S/C20H12N4O5S2/c25-19(22-20-21-17-9-6-14(24(28)29)11-18(17)31-20)12-2-1-3-16(10-12)30-15-7-4-13(5-8-15)23(26)27/h1-11H,(H,21,22,25)
Standard InChI Key: STAKSFJZXAFALR-UHFFFAOYSA-N
Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
dengue virus type 2 2400 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 452.47 | Molecular Weight (Monoisotopic): 452.0249 | AlogP: 5.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.28 | CX Basic pKa: | CX LogP: 5.96 | CX LogD: 5.96 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -2.10 |
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):