| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA118682
Max Phase: Preclinical
Molecular Formula: C22H26N2
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(CCC)c1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1
Standard InChI: InChI=1S/C22H26N2/c1-3-8-20(9-4-2)22-23-16-21(24-22)19-14-12-18(13-15-19)17-10-6-5-7-11-17/h5-7,10-16,20H,3-4,8-9H2,1-2H3,(H,23,24)
Standard InChI Key: VAJCFLBVVHOAAW-UHFFFAOYSA-N
Associated Targets(non-human)
Scn2a Sodium channel alpha subunits; brain (Types I, II, III) (344 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 318.46 | Molecular Weight (Monoisotopic): 318.2096 | AlogP: 6.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 6.19 | CX LogP: 6.68 | CX LogD: 6.65 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.45 |
References
| 1. Liberatore AM, Schulz J, Pommier J, Barthelemy MA, Huchet M, Chabrier PE, Bigg D.. (2004) 2-Alkyl-4-arylimidazoles: structurally novel sodium channel modulators., 14 (13): [PMID:15177465] [10.1016/j.bmcl.2004.04.059] |
Source
Source(1):