| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3735543
Max Phase: Preclinical
Molecular Formula: C13H7ClN4O4S
Molecular Weight: 350.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c2cc(S(=O)(=O)n3nnc4cc(Cl)ccc43)ccc2o1
Standard InChI: InChI=1S/C13H7ClN4O4S/c14-7-1-3-11-9(5-7)16-17-18(11)23(20,21)8-2-4-12-10(6-8)15-13(19)22-12/h1-6H,(H,15,19)
Standard InChI Key: QAXFCYQVOPCQHO-UHFFFAOYSA-N
Associated Targets(non-human)
Semliki Forest virus 705 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: 350.74 | Molecular Weight (Monoisotopic): 349.9877 | AlogP: 1.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -1.86 |
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):