| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170015
Max Phase: Preclinical
Molecular Formula: C19H14F6N4O2
Molecular Weight: 444.34
Associated Items:
Representations
Canonical SMILES: Cc1cc(OC(F)(F)F)ccc1Nc1ccnc(Nc2cccc(OC(F)(F)F)c2)n1
Standard InChI: InChI=1S/C19H14F6N4O2/c1-11-9-14(31-19(23,24)25)5-6-15(11)28-16-7-8-26-17(29-16)27-12-3-2-4-13(10-12)30-18(20,21)22/h2-10H,1H3,(H2,26,27,28,29)
Standard InChI Key: IJJCLRSVAKLIFC-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: 444.34 | Molecular Weight (Monoisotopic): 444.1021 | AlogP: 6.07 | #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: 7.58 | CX LogD: 7.58 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.43 |
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):