ID: ALA5282615
Chembl Id: CHEMBL5282615
Max Phase: Preclinical
Molecular Formula: C17H16N2O3S
Molecular Weight: 328.39
Associated Items:
Canonical SMILES: O=C(O)CSc1ccncc1C(=O)N1CCc2ccccc2C1
Standard InChI: InChI=1S/C17H16N2O3S/c20-16(21)11-23-15-5-7-18-9-14(15)17(22)19-8-6-12-3-1-2-4-13(12)10-19/h1-5,7,9H,6,8,10-11H2,(H,20,21)
Standard InChI Key: VYGPRDVAXOXCBB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 328.39 | Molecular Weight (Monoisotopic): 328.0882 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.50 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.19 | CX Basic pKa: 4.05 | CX LogP: 0.78 | CX LogD: -1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.56 |
| 1. Zhang J, Dong Y, Gao S, Zhang X, Liao H, Shi X, Zhang Z, Zhao T, Liang R, Qi D, Wu T, Pang J, Liu X, Zhan P.. (2022) Design, synthesis and activity evaluation of novel lesinurad analogues containing thienopyrimidinone or pyridine substructure as human urate transporter 1 inhibitors., 244 [PMID:36219903] [10.1016/j.ejmech.2022.114816] |
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