| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271098
Max Phase: Preclinical
Molecular Formula: C27H26N2O3
Molecular Weight: 426.52
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1ccc(-c3ccccn3)cc1)C2
Standard InChI: InChI=1S/C27H26N2O3/c1-31-23-10-7-19-17-29(20-8-5-18(6-9-20)22-4-2-3-14-28-22)15-13-27-12-11-21(30)16-24(27)32-26(23)25(19)27/h2-12,14,21,24,30H,13,15-17H2,1H3/t21-,24-,27-/m0/s1
Standard InChI Key: HQEGJEPOPINRTE-DDZLNHKNSA-N
Associated Targets(Human)
SH-SY5Y 11521 Activities
Associated Targets(non-human)
Acetylcholinesterase 12221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cholinesterase 8742 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: | 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: 426.52 | Molecular Weight (Monoisotopic): 426.1943 | AlogP: 4.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.68 | CX LogP: 3.87 | CX LogD: 3.87 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: 0.65 |
References
| 1. Zhang Y, Xu JB, Xiao Y, Ji WS, Shan LH, Wan LX, Zhou XL, Lei Y, Gao F.. (2023) Palladium-Catalyzed Synthesis, Acetylcholinesterase Inhibition, and Neuroprotective Activities of N-Aryl Galantamine Analogues., 86 (4): [PMID:36808969] [10.1021/acs.jnatprod.2c01150] |
Source
Source(1):