| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189529
Max Phase: Preclinical
Molecular Formula: C27H21F3N4O5S2
Molecular Weight: 602.62
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)N1CCCCSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)o1
Standard InChI: InChI=1S/C27H21F3N4O5S2/c28-27(29,30)18-9-13-20(14-10-18)41(37,38)33-19-11-7-17(8-12-19)23-31-32-26(39-23)40-16-4-3-15-34-24(35)21-5-1-2-6-22(21)25(34)36/h1-2,5-14,33H,3-4,15-16H2
Standard InChI Key: MAORJRSXHFCAQC-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: 602.62 | Molecular Weight (Monoisotopic): 602.0905 | AlogP: 5.72 | #Rotatable Bonds: 10 |
| 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: 4.88 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.14 | Np Likeness Score: -1.85 |
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):