| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5091100
Max Phase: Preclinical
Molecular Formula: C25H29NO2
Molecular Weight: 375.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccccc1)CN(CC)C2
Standard InChI: InChI=1S/C25H29NO2/c1-3-26-16-21-12-9-15-25(17-26,19(21)2)18-28-24(27)23-14-8-7-13-22(23)20-10-5-4-6-11-20/h4-8,10-11,13-14,21H,2-3,9,12,15-18H2,1H3/t21-,25+/m1/s1
Standard InChI Key: XZNBBAXVPXIGCF-BWKNWUBXSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha4/beta2 3972 Activities
Neuronal acetylcholine receptor protein alpha-7 subunit 3524 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: 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 |
|---|
Properties
| Molecular Weight: 375.51 | Molecular Weight (Monoisotopic): 375.2198 | AlogP: 5.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 5.29 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: 0.19 |
References
| 1. Gallagher R, Qudah T, Balle T, Chebib M, McLeod MD.. (2021) Novel methyllycaconitine analogues selective for the α4β2 over α7 nicotinic acetylcholine receptors., 51 [PMID:34798380] [10.1016/j.bmc.2021.116516] |
Source
Source(1):