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ID: ALA5178161
Max Phase: Preclinical
Molecular Formula: C20H15N2NaO3S
Molecular Weight: 364.43
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(Oc2cnccc2SCCCC(=O)[O-])c2ccccc12.[Na+]
Standard InChI: InChI=1S/C20H16N2O3S.Na/c21-12-14-7-8-17(16-5-2-1-4-15(14)16)25-18-13-22-10-9-19(18)26-11-3-6-20(23)24;/h1-2,4-5,7-10,13H,3,6,11H2,(H,23,24);/q;+1/p-1
Standard InChI Key: LIGSYZCDYFTIKT-UHFFFAOYSA-M
Associated Targets(Human)
Solute carrier family 22 member 6 265 Activities
Solute carrier family 22 member 12 799 Activities
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Solute carrier family 2, facilitated glucose transporter member 9 15 Activities
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ATP-binding cassette sub-family G member 2 4927 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: 364.43 | Molecular Weight (Monoisotopic): 364.0882 | AlogP: 4.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.21 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 4.91 | CX LogP: 2.58 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.00 |
References
| 1. Zhao Z, Liu J, Kuang P, Luo J, Surineni G, Cen X, Wu T, Cao Y, Zhou P, Pang J, Zhang Q, Chen J.. (2022) Discovery of novel verinurad analogs as dual inhibitors of URAT1 and GLUT9 with improved Druggability for the treatment of hyperuricemia., 229 [PMID:34998055] [10.1016/j.ejmech.2021.114092] |
Source
Source(1):