| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4092845
Max Phase: Preclinical
Molecular Formula: C14H22INO2
Molecular Weight: 236.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+]1(C)CCc2cc(OC)c(OC)cc2C1.[I-]
Standard InChI: InChI=1S/C14H22NO2.HI/c1-5-15(2)7-6-11-8-13(16-3)14(17-4)9-12(11)10-15;/h8-9H,5-7,10H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: HSJUCWLQDUOCTR-UHFFFAOYSA-M
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 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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Neuronal acetylcholine receptor; alpha4/beta4 595 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 236.33 | Molecular Weight (Monoisotopic): 236.1645 | AlogP: 2.23 | #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: -2.17 | CX LogD: -2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: 0.69 |
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):