| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5185808
Max Phase: Preclinical
Molecular Formula: C13H9NO2S
Molecular Weight: 243.29
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2sn1-c1ccccc1O
Standard InChI: InChI=1S/C13H9NO2S/c15-11-7-3-2-6-10(11)14-13(16)9-5-1-4-8-12(9)17-14/h1-8,15H
Standard InChI Key: DUBUVKSCWGSYGZ-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: 243.29 | Molecular Weight (Monoisotopic): 243.0354 | AlogP: 2.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.34 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.89 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: -0.62 |
References
| 1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK.. (2022) Seeking heterocyclic scaffolds as antivirals against dengue virus., 240 [PMID:35816877] [10.1016/j.ejmech.2022.114576] |
Source
Source(1):