| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199809
Max Phase: Preclinical
Molecular Formula: C21H17ClN2O4S3
Molecular Weight: 493.03
Associated Items:
Representations
Canonical SMILES: C#CCNS(=O)(=O)c1ccc(/C=C2\SC(=S)N(Cc3cc(Cl)ccc3OC)C2=O)cc1
Standard InChI: InChI=1S/C21H17ClN2O4S3/c1-3-10-23-31(26,27)17-7-4-14(5-8-17)11-19-20(25)24(21(29)30-19)13-15-12-16(22)6-9-18(15)28-2/h1,4-9,11-12,23H,10,13H2,2H3/b19-11-
Standard InChI Key: LIBHIEPRBLHVND-ODLFYWEKSA-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: 493.03 | Molecular Weight (Monoisotopic): 492.0039 | AlogP: 3.66 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.11 | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -2.10 |
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):