| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197404
Max Phase: Preclinical
Molecular Formula: C18H12F6N4O2
Molecular Weight: 430.31
Associated Items:
Representations
Canonical SMILES: FC(F)(F)Oc1ccc(Nc2ccnc(Nc3cccc(OC(F)(F)F)c3)n2)cc1
Standard InChI: InChI=1S/C18H12F6N4O2/c19-17(20,21)29-13-6-4-11(5-7-13)26-15-8-9-25-16(28-15)27-12-2-1-3-14(10-12)30-18(22,23)24/h1-10H,(H2,25,26,27,28)
Standard InChI Key: YUYXUAHJUYTERF-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: 430.31 | Molecular Weight (Monoisotopic): 430.0864 | AlogP: 5.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 4.44 | CX LogP: 7.07 | CX LogD: 7.06 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.30 |
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):