| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270630
Max Phase: Preclinical
Molecular Formula: C22H24N2O3
Molecular Weight: 364.44
Associated Items:
Representations
Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1cccc(C)n1)C2
Standard InChI: InChI=1S/C22H24N2O3/c1-14-4-3-5-19(23-14)24-11-10-22-9-8-16(25)12-18(22)27-21-17(26-2)7-6-15(13-24)20(21)22/h3-9,16,18,25H,10-13H2,1-2H3/t16-,18-,22-/m0/s1
Standard InChI Key: CGUKJTBOSFXXKS-ZJBJCVSYSA-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: 364.44 | Molecular Weight (Monoisotopic): 364.1787 | AlogP: 3.13 | #Rotatable Bonds: 2 |
| 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: 7.17 | CX LogP: 2.56 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: 0.88 |
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):