| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5266404
Max Phase: Preclinical
Molecular Formula: C26H26N4O
Molecular Weight: 410.52
Associated Items:
Representations
Canonical SMILES: c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)cn3)C3CCN2CC3)c1
Standard InChI: InChI=1S/C26H26N4O/c1-2-18(16-27-10-1)14-24-26(19-8-12-30(24)13-9-19)31-25-6-4-22(17-29-25)20-3-5-23-21(15-20)7-11-28-23/h1-7,10-11,15-17,19,24,26,28H,8-9,12-14H2/t24-,26+/m0/s1
Standard InChI Key: YGUAOPWRSCDURL-AZGAKELHSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 Activities
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
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Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 410.52 | Molecular Weight (Monoisotopic): 410.2107 | AlogP: 4.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 4.17 | CX LogD: 3.18 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.37 |
References
| 1. Mazurov A, Ho J, Low T, Hoeng J.. (2023) Novel α7 nicotinic acetylcholine receptor modulators as potential antitussive agents., 80 [PMID:36395996] [10.1016/j.bmcl.2022.129067] |
Source
Source(1):