| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208413
Max Phase: Preclinical
Molecular Formula: C15H20O6S
Molecular Weight: 328.39
Associated Items:
Representations
Canonical SMILES: CCCCS(=O)(=O)Oc1ccc(/C=C/C(=O)OC)cc1OC
Standard InChI: InChI=1S/C15H20O6S/c1-4-5-10-22(17,18)21-13-8-6-12(11-14(13)19-2)7-9-15(16)20-3/h6-9,11H,4-5,10H2,1-3H3/b9-7+
Standard InChI Key: WQDUQLOUZIDQGC-VQHVLOKHSA-N
Associated Targets(Human)
Xanthine dehydrogenase 1038 Activities
L02 4864 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 328.39 | Molecular Weight (Monoisotopic): 328.0981 | AlogP: 2.39 | #Rotatable Bonds: 8 |
| 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: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.41 | Np Likeness Score: 0.05 |
References
| 1. Yang YS, Wang B, Zhou KM, Liu J, Jiao QC, Qin P.. (2022) Discovery of derivatives from Spartina alterniflora-sourced moiety as xanthine oxidase inhibitors to lower uric acid., 73 [PMID:35902063] [10.1016/j.bmcl.2022.128907] |
Source
Source(1):