| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199637
Max Phase: Preclinical
Molecular Formula: C26H23FN2O5S
Molecular Weight: 494.54
Associated Items:
Representations
Canonical SMILES: C#CCNS(=O)(=O)c1ccc(CCN(Cc2cccc3c2OCO3)C(=O)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C26H23FN2O5S/c1-2-15-28-35(31,32)23-12-6-19(7-13-23)14-16-29(26(30)20-8-10-22(27)11-9-20)17-21-4-3-5-24-25(21)34-18-33-24/h1,3-13,28H,14-18H2
Standard InChI Key: VUNPDDGSCYSUFB-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: 494.54 | Molecular Weight (Monoisotopic): 494.1312 | AlogP: 3.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: -1.53 |
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):