| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196248
Max Phase: Preclinical
Molecular Formula: C20H21ClO6S
Molecular Weight: 424.90
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
Standard InChI: InChI=1S/C20H21ClO6S/c1-3-4-13-26-20(22)12-6-15-5-11-18(19(14-15)25-2)27-28(23,24)17-9-7-16(21)8-10-17/h5-12,14H,3-4,13H2,1-2H3/b12-6+
Standard InChI Key: BGVPFVABZXDGQP-WUXMJOGZSA-N
Associated Targets(Human)
Xanthine dehydrogenase 1038 Activities
L02 4864 Activities
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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 |
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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: 424.90 | Molecular Weight (Monoisotopic): 424.0747 | AlogP: 4.47 | #Rotatable Bonds: 9 |
| 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: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.26 | Np Likeness Score: -0.35 |
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):