| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5073704
Max Phase: Preclinical
Molecular Formula: C24H28N2O2
Molecular Weight: 376.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H]2CCC[C@@]1(COC(=O)c1ccccc1-c1ccncc1)CN(CC)C2
Standard InChI: InChI=1S/C24H28N2O2/c1-3-26-15-20-7-6-12-24(16-26,18(20)2)17-28-23(27)22-9-5-4-8-21(22)19-10-13-25-14-11-19/h4-5,8-11,13-14,20H,2-3,6-7,12,15-17H2,1H3/t20-,24+/m1/s1
Standard InChI Key: UGYRLPFFBCSYRE-YKSBVNFPSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 376.50 | Molecular Weight (Monoisotopic): 376.2151 | AlogP: 4.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.43 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 4.07 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 0.06 |
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):