| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4643471
Max Phase: Preclinical
Molecular Formula: C20H23FN2O2
Molecular Weight: 342.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](NC1CCCc2cc(OCc3ccccc3F)ccc21)C(N)=O
Standard InChI: InChI=1S/C20H23FN2O2/c1-13(20(22)24)23-19-8-4-6-14-11-16(9-10-17(14)19)25-12-15-5-2-3-7-18(15)21/h2-3,5,7,9-11,13,19,23H,4,6,8,12H2,1H3,(H2,22,24)/t13-,19?/m0/s1
Standard InChI Key: DLNNBDXKXPONQD-YTJLLHSVSA-N
Associated Targets(Human)
Sodium channel protein type III alpha subunit 275 Activities
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 342.41 | Molecular Weight (Monoisotopic): 342.1744 | AlogP: 3.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.17 | CX LogP: 3.47 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -0.95 |
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):