| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA541458
Max Phase: Preclinical
Molecular Formula: C15H17NO
Molecular Weight: 227.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2cc(OC[C@@H]3CCCN3)ccc2c1
Standard InChI: InChI=1S/C15H17NO/c1-2-5-13-10-15(8-7-12(13)4-1)17-11-14-6-3-9-16-14/h1-2,4-5,7-8,10,14,16H,3,6,9,11H2/t14-/m0/s1
Standard InChI Key: UHQYMLWKTCSYIY-AWEZNQCLSA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-10 subunit 53 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: 227.31 | Molecular Weight (Monoisotopic): 227.1310 | AlogP: 2.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.50 | CX LogP: 2.91 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: -0.03 |
References
| 1. Elliott RL, Kopecka H, Gunn DE, Lin N, Garvey DS, Ryther KB, Holladay MW, Anderson DJ, Campbell JE, Sullivan JP, Buckley MJ, Gunther KL, O'Neill AB, Decker MW, Arneric SP. (1996) 2-(Aryloxymethyl) azacyclic analogues as novel nicotinic acetylcholine receptor (nAChR) ligands, 6 (19): [10.1016/0960-894X(96)00416-7] |
Source
Source(1):