| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178911
Max Phase: Preclinical
Molecular Formula: C26H19F3N4O5S2
Molecular Weight: 588.59
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)N1CCCSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)o1
Standard InChI: InChI=1S/C26H19F3N4O5S2/c27-26(28,29)17-8-12-19(13-9-17)40(36,37)32-18-10-6-16(7-11-18)22-30-31-25(38-22)39-15-3-14-33-23(34)20-4-1-2-5-21(20)24(33)35/h1-2,4-13,32H,3,14-15H2
Standard InChI Key: GXSNHHLIVJTORF-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: 588.59 | Molecular Weight (Monoisotopic): 588.0749 | AlogP: 5.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.59 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.16 | Np Likeness Score: -1.90 |
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):