| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3264946
Max Phase: Preclinical
Molecular Formula: C14H14O6S
Molecular Weight: 310.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=C3CS(=O)(=O)OCC3(C)OC2=O)cc1
Standard InChI: InChI=1S/C14H14O6S/c1-14-8-19-21(16,17)7-11(14)12(13(15)20-14)9-3-5-10(18-2)6-4-9/h3-6H,7-8H2,1-2H3
Standard InChI Key: HTIHUXKZLLKKSH-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: 310.33 | Molecular Weight (Monoisotopic): 310.0511 | AlogP: 1.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: 0.56 |
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):