| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3736090
Max Phase: Preclinical
Molecular Formula: C12H8ClN5O
Molecular Weight: 273.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2nn[nH]c2c1/N=N/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C12H8ClN5O/c13-7-1-3-8(4-2-7)14-16-12-10(19)6-5-9-11(12)17-18-15-9/h1-6,19H,(H,15,17,18)/b16-14+
Standard InChI Key: ZPDHRKGTEYMDQZ-JQIJEIRASA-N
Associated Targets(non-human)
Influenza B virus 2113 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: 273.68 | Molecular Weight (Monoisotopic): 273.0417 | AlogP: 3.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.03 | CX Basic pKa: 0.63 | CX LogP: 4.01 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: -1.12 |
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):