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ID: ALA4102579
Max Phase: Preclinical
Molecular Formula: C13H17NO
Molecular Weight: 203.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C1CCCN1CC2
Standard InChI: InChI=1S/C13H17NO/c1-15-11-5-4-10-6-8-14-7-2-3-13(14)12(10)9-11/h4-5,9,13H,2-3,6-8H2,1H3
Standard InChI Key: XRXHNMAIEJGUEL-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta4 595 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 1368 Activities
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Nicotinic acetylcholine receptor alpha-4/beta-2 112 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: 203.28 | Molecular Weight (Monoisotopic): 203.1310 | AlogP: 2.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.47 | 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: 9.56 | CX LogP: 2.26 | CX LogD: 0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: 0.03 |
References
| 1. Crestey F, Jensen AA, Soerensen C, Magnus CB, Andreasen JT, Peters GHJ, Kristensen JL.. (2018) Dual Nicotinic Acetylcholine Receptor α4β2 Antagonists/α7 Agonists: Synthesis, Docking Studies, and Pharmacological Evaluation of Tetrahydroisoquinolines and Tetrahydroisoquinolinium Salts., 61 (4): [PMID:29384668] [10.1021/acs.jmedchem.7b01895] |
Source
Source(1):