| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289544
Max Phase: Preclinical
Molecular Formula: C19H25N5O
Molecular Weight: 339.44
Associated Items:
Representations
Canonical SMILES: Cc1nc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C2CC2)cc1O
Standard InChI: InChI=1S/C19H25N5O/c1-12-18(16-8-7-14(10-17(16)25)13-5-6-13)22-23-19(20-12)21-15-4-3-9-24(2)11-15/h7-8,10,13,15,25H,3-6,9,11H2,1-2H3,(H,20,21,23)/t15-/m1/s1
Standard InChI Key: PMUJIMMUUGFXEB-OAHLLOKOSA-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: 339.44 | Molecular Weight (Monoisotopic): 339.2059 | AlogP: 2.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 7.89 | CX LogP: 1.88 | CX LogD: 1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.75 |
References
| 1. Sabnis RW.. (2023) 1,2,4-Triazine Derivatives as NLRP3 Inhibitors for Treating Diseases., 14 (5): [PMID:37197471] [10.1021/acsmedchemlett.3c00122] |
Source
Source(1):