| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5178221
Max Phase: Preclinical
Molecular Formula: C13H15NO2
Molecular Weight: 217.27
Associated Items:
Representations
Canonical SMILES: CN1CCCC1c1cc2cc(O)ccc2o1
Standard InChI: InChI=1S/C13H15NO2/c1-14-6-2-3-11(14)13-8-9-7-10(15)4-5-12(9)16-13/h4-5,7-8,11,15H,2-3,6H2,1H3
Standard InChI Key: NGISPBRYVSLHBT-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 |
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Properties
| Molecular Weight: 217.27 | Molecular Weight (Monoisotopic): 217.1103 | AlogP: 2.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 36.61 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.54 | CX Basic pKa: 8.66 | CX LogP: 1.84 | CX LogD: 0.80 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: 0.66 |
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):