| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186760
Max Phase: Preclinical
Molecular Formula: C13H15NO
Molecular Weight: 201.27
Associated Items:
Representations
Canonical SMILES: CN1CCCC1c1coc2ccccc12
Standard InChI: InChI=1S/C13H15NO/c1-14-8-4-6-12(14)11-9-15-13-7-3-2-5-10(11)13/h2-3,5,7,9,12H,4,6,8H2,1H3
Standard InChI Key: SLDFYFBUCMPAFI-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha3/beta4 1368 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: | 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: 201.27 | Molecular Weight (Monoisotopic): 201.1154 | AlogP: 3.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.38 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.14 | CX LogP: 2.54 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.37 |
References
| 1. Appiani R, Pallavicini M, Hamouda AK, Bolchi C.. (2022) Pyrrolidinyl benzofurans and benzodioxanes: Selective α4β2 nicotinic acetylcholine receptor ligands with different activity profiles at the two receptor stoichiometries., 65 [PMID:35346843] [10.1016/j.bmcl.2022.128701] |
Source
Source(1):