| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3341974
Max Phase: Preclinical
Molecular Formula: C17H27N3
Molecular Weight: 273.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC[C@H](N)c1nc2cc(C(C)(C)C)ccc2[nH]1
Standard InChI: InChI=1S/C17H27N3/c1-11(2)6-8-13(18)16-19-14-9-7-12(17(3,4)5)10-15(14)20-16/h7,9-11,13H,6,8,18H2,1-5H3,(H,19,20)/t13-/m0/s1
Standard InChI Key: QZAPLVRANSOAQY-ZDUSSCGKSA-N
Associated Targets(Human)
Sodium channel protein type X alpha subunit 396 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: 273.42 | Molecular Weight (Monoisotopic): 273.2205 | AlogP: 4.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.70 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 8.20 | CX LogP: 4.27 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.95 |
References
| 1. Bagal SK, Chapman ML, Marron BE, Prime R, Storer RI, Swain NA.. (2014) Recent progress in sodium channel modulators for pain., 24 (16): [PMID:25060923] [10.1016/j.bmcl.2014.06.038] |
Source
Source(1):