| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5189366
Max Phase: Preclinical
Molecular Formula: C18H15F3N4O
Molecular Weight: 360.34
Associated Items:
Representations
Canonical SMILES: FC(F)(F)Oc1ccccc1Nc1nccc(NCc2ccccc2)n1
Standard InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)26-15-9-5-4-8-14(15)24-17-22-11-10-16(25-17)23-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,22,23,24,25)
Standard InChI Key: FEIWAWMUMYBDSM-UHFFFAOYSA-N
Associated Targets(non-human)
dengue virus type 1 258 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: 360.34 | Molecular Weight (Monoisotopic): 360.1198 | AlogP: 4.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 4.79 | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -1.47 |
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):