| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200048
Max Phase: Preclinical
Molecular Formula: C14H17NO2
Molecular Weight: 231.29
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(C3CCCN3C)oc2c1
Standard InChI: InChI=1S/C14H17NO2/c1-15-7-3-4-12(15)14-8-10-5-6-11(16-2)9-13(10)17-14/h5-6,8-9,12H,3-4,7H2,1-2H3
Standard InChI Key: SZDNKHCPDYMOET-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: 231.29 | Molecular Weight (Monoisotopic): 231.1259 | AlogP: 3.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 25.61 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.71 | CX LogP: 2.30 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.26 |
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):