| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3734904
Max Phase: Preclinical
Molecular Formula: C15H11F3N4O
Molecular Weight: 320.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-n2nnc3ccc(C(F)(F)F)cc32)cc1
Standard InChI: InChI=1S/C15H11F3N4O/c1-9(23)19-11-3-5-12(6-4-11)22-14-8-10(15(16,17)18)2-7-13(14)20-21-22/h2-8H,1H3,(H,19,23)
Standard InChI Key: FUWCSVNBBKQKDX-UHFFFAOYSA-N
Associated Targets(non-human)
Poliovirus 1 1274 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 320.27 | Molecular Weight (Monoisotopic): 320.0885 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.16 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -2.14 |
References
| 1. Loddo R, Novelli F, Sparatore A, Tasso B, Tonelli M, Boido V, Sparatore F, Collu G, Delogu I, Giliberti G, La Colla P.. (2015) Antiviral activity of benzotriazole derivatives. 5-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acids potently and selectively inhibit Coxsackie Virus B5., 23 (21): [PMID:26443549] [10.1016/j.bmc.2015.09.035] |
Source
Source(1):