| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3735908
Max Phase: Preclinical
Molecular Formula: C11H11Cl2N3O4
Molecular Weight: 320.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC1OC(n2nnc3cc(Cl)c(Cl)cc32)C(O)C1O
Standard InChI: InChI=1S/C11H11Cl2N3O4/c12-4-1-6-7(2-5(4)13)16(15-14-6)11-10(19)9(18)8(3-17)20-11/h1-2,8-11,17-19H,3H2
Standard InChI Key: XUIJNCCBICNURA-UHFFFAOYSA-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: 320.13 | Molecular Weight (Monoisotopic): 319.0127 | AlogP: 0.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 0.24 | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.05 |
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):