| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206797
Max Phase: Preclinical
Molecular Formula: C21H19N2NaO5S
Molecular Weight: 412.47
Associated Items:
Representations
Canonical SMILES: CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1.[Na+]
Standard InChI: InChI=1S/C21H20N2O5S.Na/c1-21(2,25)15-11-19(28-12-15)29(26,27)23-20(24)22-16-7-8-18-14(10-16)9-13-5-3-4-6-17(13)18;/h3-8,10-12,25H,9H2,1-2H3,(H2,22,23,24);/q;+1/p-1
Standard InChI Key: YTMDUHNKOXKGIP-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: 412.47 | Molecular Weight (Monoisotopic): 412.1093 | AlogP: 3.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.64 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.01 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 2.47 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.68 |
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):