| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209292
Max Phase: Preclinical
Molecular Formula: C26H23ClN2O5S3
Molecular Weight: 575.13
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNS(=O)(=O)c2ccc(/C=C3\SC(=S)N(Cc4cc(Cl)ccc4OC)C3=O)cc2)cc1
Standard InChI: InChI=1S/C26H23ClN2O5S3/c1-33-21-8-3-18(4-9-21)15-28-37(31,32)22-10-5-17(6-11-22)13-24-25(30)29(26(35)36-24)16-19-14-20(27)7-12-23(19)34-2/h3-14,28H,15-16H2,1-2H3/b24-13-
Standard InChI Key: CXVFWOHEIAVCHF-CFRMEGHHSA-N
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: 575.13 | Molecular Weight (Monoisotopic): 574.0458 | AlogP: 5.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.13 | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -1.79 |
References
| 1. Zuo D, Do N, Hwang I, Ann J, Yu JW, Lee J.. (2022) Design and synthesis of an N-benzyl 5-(4-sulfamoylbenzylidene-2-thioxothiazolidin-4-one scaffold as a novel NLRP3 inflammasome inhibitor., 65 [PMID:35314328] [10.1016/j.bmcl.2022.128693] |
Source
Source(1):