| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196448
Max Phase: Preclinical
Molecular Formula: C22H17ClINO5S
Molecular Weight: 569.80
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)Nc2ccc(I)cc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H17ClINO5S/c1-29-21-14-15(3-13-22(26)25-18-8-6-17(24)7-9-18)2-12-20(21)30-31(27,28)19-10-4-16(23)5-11-19/h2-14H,1H3,(H,25,26)/b13-3+
Standard InChI Key: VIPMDJSQKJUNAI-QLKAYGNNSA-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: 569.80 | Molecular Weight (Monoisotopic): 568.9561 | AlogP: 5.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.16 | CX LogD: 6.16 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.24 | Np Likeness Score: -1.11 |
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):