| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176952
Max Phase: Preclinical
Molecular Formula: C23H18F3N3O3S2
Molecular Weight: 505.54
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc2)cc1
Standard InChI: InChI=1S/C23H18F3N3O3S2/c1-15-5-11-20(12-6-15)34(30,31)29-19-9-7-17(8-10-19)21-27-28-22(32-21)33-14-16-3-2-4-18(13-16)23(24,25)26/h2-13,29H,14H2,1H3
Standard InChI Key: AAUGLQFAOIBQKS-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: 505.54 | Molecular Weight (Monoisotopic): 505.0742 | AlogP: 6.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.76 | CX Basic pKa: | CX LogP: 5.79 | CX LogD: 5.66 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -2.24 |
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):