| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3037819
Max Phase: Preclinical
Molecular Formula: C26H22N4
Molecular Weight: 390.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3)n2)cc1
Standard InChI: InChI=1S/C26H22N4/c1-3-9-17(10-4-1)23-16-27-26(30-23)22-15-20-19-13-7-8-14-21(19)28-25(20)24(29-22)18-11-5-2-6-12-18/h1-14,16,22,24,28-29H,15H2,(H,27,30)/t22-,24-/m1/s1
Standard InChI Key: ZSFFWJDGYDSJNW-ISKFKSNPSA-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: 390.49 | Molecular Weight (Monoisotopic): 390.1844 | AlogP: 5.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.50 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 6.49 | CX LogP: 5.30 | CX LogD: 5.25 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -0.06 |
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):