| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196139
Max Phase: Preclinical
Molecular Formula: C23H22N6S
Molecular Weight: 414.54
Associated Items:
Representations
Canonical SMILES: S=c1cc(Cc2ccccn2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
Standard InChI: InChI=1S/C23H22N6S/c30-20-13-17(12-16-7-1-2-10-24-16)25-23-27-22(28-29(20)23)26-21-18-8-3-5-14(18)11-15-6-4-9-19(15)21/h1-2,7,10-11,13H,3-6,8-9,12H2,(H2,25,26,27,28)
Standard InChI Key: BHTLYBBOAZYXBF-UHFFFAOYSA-N
Associated Targets(Human)
NACHT, LRR and PYD domains-containing protein 3 908 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: 414.54 | Molecular Weight (Monoisotopic): 414.1627 | AlogP: 4.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: 4.42 | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -0.96 |
References
| 1. Harrison D, Bock MG, Doedens JR, Gabel CA, Holloway MK, Lewis A, Scanlon J, Sharpe A, Simpson ID, Smolak P, Wishart G, Watt AP.. (2022) Discovery and Optimization of Triazolopyrimidinone Derivatives as Selective NLRP3 Inflammasome Inhibitors., 13 (8.0): [PMID:35978696] [10.1021/acsmedchemlett.2c00242] |
Source
Source(1):