| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4450133
Max Phase: Preclinical
Molecular Formula: C22H24N4O
Molecular Weight: 360.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(COc2cccc(-c3cn([C@@H]4CN5CCC4CC5)nn3)c2)cc1
Standard InChI: InChI=1S/C22H24N4O/c1-2-5-17(6-3-1)16-27-20-8-4-7-19(13-20)21-14-26(24-23-21)22-15-25-11-9-18(22)10-12-25/h1-8,13-14,18,22H,9-12,15-16H2/t22-/m1/s1
Standard InChI Key: VJEPFPRUUZASOL-JOCHJYFZSA-N
Associated Targets(Human)
Serotonin 3 (5-HT3) receptor 617 Activities
Acetylcholine receptor protein alpha chain 98 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 360.46 | Molecular Weight (Monoisotopic): 360.1950 | AlogP: 3.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.18 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.17 | CX LogP: 4.00 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.69 | Np Likeness Score: -0.98 |
References
| 1. Sarasamkan J, Scheunemann M, Apaijai N, Palee S, Parichatikanond W, Arunrungvichian K, Fischer S, Chattipakorn S, Deuther-Conrad W, Schüürmann G, Brust P, Vajragupta O.. (2016) Varying Chirality Across Nicotinic Acetylcholine Receptor Subtypes: Selective Binding of Quinuclidine Triazole Compounds., 7 (10): [PMID:27774124] [10.1021/acsmedchemlett.6b00146] |
Source
Source(1):