| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4740905
Max Phase: Preclinical
Molecular Formula: C23H17BrF2N4O3S2
Molecular Weight: 579.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1F
Standard InChI: InChI=1S/C23H17BrF2N4O3S2/c24-22-27-28-23(34-12-21(31)29-35(32,33)20-10-7-14(25)11-18(20)26)30(22)19-9-8-15(13-5-6-13)16-3-1-2-4-17(16)19/h1-4,7-11,13H,5-6,12H2,(H,29,31)
Standard InChI Key: URCGWSTZPKYWPL-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 2, facilitated glucose transporter member 9 15 Activities
Solute carrier family 22 member 12 799 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus 284745 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: Unknown | 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: 579.45 | Molecular Weight (Monoisotopic): 577.9894 | AlogP: 4.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.95 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.03 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 4.22 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -1.74 |
References
| 1. Zhao T,Meng Q,Sun Z,Chen Y,Ai W,Zhao Z,Kang D,Dong Y,Liang R,Wu T,Pang J,Liu X,Zhan P. (2020) Novel Human Urate Transporter 1 Inhibitors as Hypouricemic Drug Candidates with Favorable Druggability., 63 (19.0): [PMID:32897699] [10.1021/acs.jmedchem.0c00223] |
Source
Source(1):