| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5203215
Max Phase: Preclinical
Molecular Formula: C20H22BrNO5S
Molecular Weight: 468.37
Associated Items:
Representations
Canonical SMILES: CCCCS(=O)(=O)Oc1ccc(/C=C/C(=O)Nc2ccccc2Br)cc1OC
Standard InChI: InChI=1S/C20H22BrNO5S/c1-3-4-13-28(24,25)27-18-11-9-15(14-19(18)26-2)10-12-20(23)22-17-8-6-5-7-16(17)21/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)/b12-10+
Standard InChI Key: KQDSFCMALOUPPC-ZRDIBKRKSA-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 |
|---|
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: 468.37 | Molecular Weight (Monoisotopic): 467.0402 | AlogP: 4.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -0.74 |
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):