| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197214
Max Phase: Preclinical
Molecular Formula: C26H31ClN2O4S3
Molecular Weight: 567.20
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(/C=C2\SC(=S)N(Cc3cc(Cl)ccc3OC)C2=O)cc1
Standard InChI: InChI=1S/C26H31ClN2O4S3/c1-4-6-14-28(15-7-5-2)36(31,32)22-11-8-19(9-12-22)16-24-25(30)29(26(34)35-24)18-20-17-21(27)10-13-23(20)33-3/h8-13,16-17H,4-7,14-15,18H2,1-3H3/b24-16-
Standard InChI Key: AVLOQRPRNVMMIR-JLPGSUDCSA-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: 567.20 | Molecular Weight (Monoisotopic): 566.1134 | AlogP: 6.34 | #Rotatable Bonds: 12 |
| Polar Surface Area: 66.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -1.83 |
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):