| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284974
Max Phase: Preclinical
Molecular Formula: C27H20BrN3O4S3
Molecular Weight: 626.58
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C27H20BrN3O4S3/c28-17-7-9-18(10-8-17)38(34,35)30-24(32)15-37-27-29-25-22(13-14-36-25)26(33)31(27)23-12-11-19(16-5-6-16)20-3-1-2-4-21(20)23/h1-4,7-14,16H,5-6,15H2,(H,30,32)
Standard InChI Key: DOVYBMLGVFODNY-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 12 799 Activities
Solute carrier family 2, facilitated glucose transporter member 9 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 626.58 | Molecular Weight (Monoisotopic): 624.9799 | AlogP: 5.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.13 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.12 | CX Basic pKa: | CX LogP: 6.47 | CX LogD: 5.53 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -1.70 |
References
| 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] |
Source
Source(1):