| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5206241
Max Phase: Preclinical
Molecular Formula: C28H28ClN3O6S
Molecular Weight: 570.07
Associated Items:
Representations
Canonical SMILES: C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C28H28ClN3O6S/c1-3-16-30-39(36,37)26-12-5-21(6-13-26)15-17-31(28(33)22-7-10-25(11-8-22)32(34)35)20-23-19-24(29)9-14-27(23)38-18-4-2/h1,5-14,19,30H,4,15-18,20H2,2H3
Standard InChI Key: KXVFANIFHICLKY-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
NACHT, LRR and PYD domains-containing protein 3 641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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J774.A1 2436 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 570.07 | Molecular Weight (Monoisotopic): 569.1387 | AlogP: 4.83 | #Rotatable Bonds: 13 |
| Polar Surface Area: 118.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.13 | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 5.33 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: -1.84 |
References
| 1. Xu Y, Xu Y, Blevins H, Guo C, Biby S, Wang XY, Wang C, Zhang S.. (2022) Development of sulfonamide-based NLRP3 inhibitors: Further modifications and optimization through structure-activity relationship studies., 238 [PMID:35635948] [10.1016/j.ejmech.2022.114468] |
Source
Source(1):