| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205803
Max Phase: Preclinical
Molecular Formula: C15H17N2NaO6S
Molecular Weight: 354.38
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)[N-]S(=O)(=O)c2cc(C(C)(C)O)co2)cc1.[Na+]
Standard InChI: InChI=1S/C15H18N2O6S.Na/c1-15(2,19)10-8-13(23-9-10)24(20,21)17-14(18)16-11-4-6-12(22-3)7-5-11;/h4-9,19H,1-3H3,(H2,16,17,18);/q;+1/p-1
Standard InChI Key: GLHMKIOEJLZTCL-UHFFFAOYSA-M
Associated Targets(non-human)
NACHT, LRR and PYD domains-containing protein 3 641 Activities
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: 354.38 | Molecular Weight (Monoisotopic): 354.0886 | AlogP: 2.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.87 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.01 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -0.74 |
References
| 1. Narros-Fernández P, Chioua M, Petcu SA, Diez-Iriepa D, Cerrada-Gálvez L, Decouty-Pérez C, Palomino-Antolín A, Ramos E, Farré-Alins V, López-Rodríguez AB, Romero A, Marco-Contelles J, Egea J.. (2022) Synthesis and Pharmacological Evaluation of New N-Sulfonylureas as NLRP3 Inflammasome Inhibitors: Identification of a Hit Compound to Treat Gout., 65 (8.0): [PMID:35403430] [10.1021/acs.jmedchem.2c00149] |
Source
Source(1):