| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646035
Max Phase: Preclinical
Molecular Formula: C19H21FN2O3
Molecular Weight: 344.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C(N)=O)N1CCOc2cc(OCc3ccccc3F)ccc2C1
Standard InChI: InChI=1S/C19H21FN2O3/c1-13(19(21)23)22-8-9-24-18-10-16(7-6-14(18)11-22)25-12-15-4-2-3-5-17(15)20/h2-7,10,13H,8-9,11-12H2,1H3,(H2,21,23)
Standard InChI Key: LATOVHLPFLETOV-UHFFFAOYSA-N
Associated Targets(Human)
Sodium channel protein type III alpha subunit 275 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 344.39 | Molecular Weight (Monoisotopic): 344.1536 | AlogP: 2.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.06 | CX LogP: 2.53 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.90 | Np Likeness Score: -1.48 |
References
| 1. Witty DR, Alvaro G, Derjean D, Giblin GMP, Gunn K, Large C, Macpherson DT, Morisset V, Owen D, Palmer J, Rugiero F, Tate S, Hinckley CA, Naik H.. (2020) Discovery of Vixotrigine: A Novel Use-Dependent Sodium Channel Blocker for the Treatment of Trigeminal Neuralgia., 11 (9): [PMID:32945812] [10.1021/acsmedchemlett.0c00263] |
Source
Source(1):