| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4104998
Max Phase: Preclinical
Molecular Formula: C20H24INO2
Molecular Weight: 310.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1Oc1ccccc1)CC[N+]1(C)CCCC21.[I-]
Standard InChI: InChI=1S/C20H24NO2.HI/c1-21-11-6-9-18(21)17-14-19(22-2)20(13-15(17)10-12-21)23-16-7-4-3-5-8-16;/h3-5,7-8,13-14,18H,6,9-12H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: VNPNCSVTUKMVBP-UHFFFAOYSA-M
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta4 595 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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
| 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: 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: 310.42 | Molecular Weight (Monoisotopic): 310.1802 | AlogP: 4.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.40 | CX LogD: -0.40 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: 0.90 |
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):