| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3264945
Max Phase: Preclinical
Molecular Formula: C13H11BrO5S
Molecular Weight: 359.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12COS(=O)(=O)CC1=C(c1ccc(Br)cc1)C(=O)O2
Standard InChI: InChI=1S/C13H11BrO5S/c1-13-7-18-20(16,17)6-10(13)11(12(15)19-13)8-2-4-9(14)5-3-8/h2-5H,6-7H2,1H3
Standard InChI Key: XQXTXCKKHQMKQA-UHFFFAOYSA-N
Associated Targets(non-human)
Bovine viral diarrhea virus 1 1277 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: 359.20 | Molecular Weight (Monoisotopic): 357.9511 | AlogP: 1.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: 0.46 |
References
| 1. Xu HW, Zhao LJ, Liu HF, Zhao D, Luo J, Xie XP, Liu WS, Zheng JX, Dai GF, Liu HM, Liu LH, Liang YB.. (2014) Synthesis and anti-BVDV activity of novel δ-sultones in vitro: implications for HCV therapies., 24 (10): [PMID:24745970] [10.1016/j.bmcl.2014.03.012] |
Source
Source(1):