| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288479
Max Phase: Preclinical
Molecular Formula: C17H22FN5O2
Molecular Weight: 347.39
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c(-c2nnc(N[C@@H]3CCCN(C)C3)nc2C)c(F)c1
Standard InChI: InChI=1S/C17H22FN5O2/c1-10-16(15-13(18)7-12(25-3)8-14(15)24)21-22-17(19-10)20-11-5-4-6-23(2)9-11/h7-8,11,24H,4-6,9H2,1-3H3,(H,19,20,22)/t11-/m1/s1
Standard InChI Key: XQTQJSQNAMDVJL-LLVKDONJSA-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: 347.39 | Molecular Weight (Monoisotopic): 347.1758 | AlogP: 2.21 | #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: 7.00 | CX Basic pKa: 8.09 | CX LogP: 0.42 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.91 |
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):