| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186110
Max Phase: Preclinical
Molecular Formula: C12H11BrN4O4S
Molecular Weight: 387.22
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCN(c2nnc(-c3ccc(Br)cc3)o2)C1=O
Standard InChI: InChI=1S/C12H11BrN4O4S/c1-22(19,20)17-7-6-16(12(17)18)11-15-14-10(21-11)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
Standard InChI Key: ZSZXSGDQPQQBSU-UHFFFAOYSA-N
Associated Targets(non-human)
Aedes aegypti 630 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: 387.22 | Molecular Weight (Monoisotopic): 385.9684 | AlogP: 1.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.74 | CX LogD: 0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.56 |
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):