| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204830
Max Phase: Preclinical
Molecular Formula: C28H33ClN2O5S2
Molecular Weight: 577.17
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(Cl)cc1CN(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Cc1ccsc1
Standard InChI: InChI=1S/C28H33ClN2O5S2/c1-2-14-36-27-8-5-25(29)19-24(27)20-30(28(32)18-23-10-17-37-21-23)11-9-22-3-6-26(7-4-22)38(33,34)31-12-15-35-16-13-31/h3-8,10,17,19,21H,2,9,11-16,18,20H2,1H3
Standard InChI Key: CVYOPZKUUYJUHO-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: 577.17 | Molecular Weight (Monoisotopic): 576.1519 | AlogP: 5.03 | #Rotatable Bonds: 12 |
| Polar Surface Area: 76.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -2.22 |
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):