| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA118626
Max Phase: Preclinical
Molecular Formula: C22H25BrN2
Molecular Weight: 397.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(CCC)c1nc(-c2ccc(-c3ccc(Br)cc3)cc2)c[nH]1
Standard InChI: InChI=1S/C22H25BrN2/c1-3-5-19(6-4-2)22-24-15-21(25-22)18-9-7-16(8-10-18)17-11-13-20(23)14-12-17/h7-15,19H,3-6H2,1-2H3,(H,24,25)
Standard InChI Key: GLCMZKROMMUOKM-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: 397.36 | Molecular Weight (Monoisotopic): 396.1201 | AlogP: 7.19 | #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: 7.45 | CX LogD: 7.42 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.52 |
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):