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ID: ALA433777
Max Phase: Preclinical
Molecular Formula: C13H15NO
Molecular Weight: 201.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCCC1c1cc2ccccc2o1
Standard InChI: InChI=1S/C13H15NO/c1-14-8-4-6-11(14)13-9-10-5-2-3-7-12(10)15-13/h2-3,5,7,9,11H,4,6,8H2,1H3
Standard InChI Key: UFURGWJSEGJTTD-UHFFFAOYSA-N
Associated Targets(Human)
CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)
Associated Targets(non-human)
Chrna4 Neuronal acetylcholine receptor; alpha4/beta2 (3557 Activities)
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Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)
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Rattus (17 Activities)
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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 |
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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: 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: 8.86 | CX LogP: 2.46 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.09 |
References
| 1. Bisson WH, Scapozza L, Westera G, Mu L, Schubiger PA.. (2005) Ligand selectivity for the acetylcholine binding site of the rat alpha4beta2 and alpha3beta4 nicotinic subtypes investigated by molecular docking., 48 (16): [PMID:16078832] [10.1021/jm040881a] |
| 2. 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):