| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA502686
Max Phase: Preclinical
Molecular Formula: C13H18N2O
Molecular Weight: 218.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1NC(=O)[C@H]1CCCN1
Standard InChI: InChI=1S/C13H18N2O/c1-9-5-3-6-10(2)12(9)15-13(16)11-7-4-8-14-11/h3,5-6,11,14H,4,7-8H2,1-2H3,(H,15,16)/t11-/m1/s1
Standard InChI Key: ZPLMCERXQHDONG-LLVKDONJSA-N
Associated Targets(Human)
Sodium channel protein type IV alpha subunit 583 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: 218.30 | Molecular Weight (Monoisotopic): 218.1419 | AlogP: 1.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.63 | CX Basic pKa: 9.50 | CX LogP: 2.36 | CX LogD: 0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: -0.89 |
References
| 1. Carrieri A, Muraglia M, Corbo F, Pacifico C.. (2009) 2D- and 3D-QSAR of tocainide and mexiletine analogues acting as Na(v)1.4 channel blockers., 44 (4): [PMID:19027197] [10.1016/j.ejmech.2008.10.005] |
Source
Source(1):