| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207937
Max Phase: Preclinical
Molecular Formula: C22H27NO5S
Molecular Weight: 417.53
Associated Items:
Representations
Canonical SMILES: CCCCS(=O)(=O)Oc1ccc(/C=C/C(=O)Nc2ccc(CC)cc2)cc1OC
Standard InChI: InChI=1S/C22H27NO5S/c1-4-6-15-29(25,26)28-20-13-9-18(16-21(20)27-3)10-14-22(24)23-19-11-7-17(5-2)8-12-19/h7-14,16H,4-6,15H2,1-3H3,(H,23,24)/b14-10+
Standard InChI Key: VTNSEUOBSDQXAA-GXDHUFHOSA-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: 417.53 | Molecular Weight (Monoisotopic): 417.1610 | AlogP: 4.42 | #Rotatable Bonds: 10 |
| 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: | CX Basic pKa: | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.69 |
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):