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ID: ALA4080088
Max Phase: Preclinical
Molecular Formula: C19H21NO2
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1Oc1ccccc1)CCN1CCCC21
Standard InChI: InChI=1S/C19H21NO2/c1-21-18-13-16-14(9-11-20-10-5-8-17(16)20)12-19(18)22-15-6-3-2-4-7-15/h2-4,6-7,12-13,17H,5,8-11H2,1H3
Standard InChI Key: JEYLZZRJXDIHSN-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: 295.38 | Molecular Weight (Monoisotopic): 295.1572 | AlogP: 4.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 21.70 | 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: 9.07 | CX LogP: 3.76 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: 0.13 |
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):