| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3264943
Max Phase: Preclinical
Molecular Formula: C13H12O5S
Molecular Weight: 280.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12COS(=O)(=O)CC1=C(c1ccccc1)C(=O)O2
Standard InChI: InChI=1S/C13H12O5S/c1-13-8-17-19(15,16)7-10(13)11(12(14)18-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
Standard InChI Key: GMPNBSCNTOHQJJ-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: 280.30 | Molecular Weight (Monoisotopic): 280.0405 | AlogP: 1.12 | #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: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: 0.60 |
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):