| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA120306
Max Phase: Preclinical
Molecular Formula: C20H30N2
Molecular Weight: 298.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(CCC)c1nc(-c2ccc(C(C)(C)C)cc2)c[nH]1
Standard InChI: InChI=1S/C20H30N2/c1-6-8-16(9-7-2)19-21-14-18(22-19)15-10-12-17(13-11-15)20(3,4)5/h10-14,16H,6-9H2,1-5H3,(H,21,22)
Standard InChI Key: WVLUZNRUWAFQDH-UHFFFAOYSA-N
Associated Targets(Human)
SH-SY5Y (11521 Activities)
Associated Targets(non-human)
Scn2a Sodium channel alpha subunits; brain (Types I, II, III) (344 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: 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 |
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Properties
| Molecular Weight: 298.47 | Molecular Weight (Monoisotopic): 298.2409 | AlogP: 6.06 | #Rotatable Bonds: 6 |
| 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: 13.98 | CX Basic pKa: 6.19 | CX LogP: 6.58 | CX LogD: 6.55 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.70 |
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):