| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279284
Max Phase: Preclinical
Molecular Formula: C17H23N5O2
Molecular Weight: 329.40
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(O)c1
Standard InChI: InChI=1S/C17H23N5O2/c1-11-16(14-7-6-13(24-3)9-15(14)23)20-21-17(18-11)19-12-5-4-8-22(2)10-12/h6-7,9,12,23H,4-5,8,10H2,1-3H3,(H,18,19,21)/t12-/m1/s1
Standard InChI Key: XWHBXDQVWFGBIE-GFCCVEGCSA-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: 329.40 | Molecular Weight (Monoisotopic): 329.1852 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.58 | CX Basic pKa: 8.25 | CX LogP: 0.69 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.89 | Np Likeness Score: -0.86 |
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):