| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272511
Max Phase: Preclinical
Molecular Formula: C24H31N3O2
Molecular Weight: 393.53
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)/C(=N\N)C(CC1CCN(Cc3ccccc3)CC1)C2
Standard InChI: InChI=1S/C24H31N3O2/c1-28-22-14-19-13-20(24(26-25)21(19)15-23(22)29-2)12-17-8-10-27(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16,25H2,1-2H3/b26-24-
Standard InChI Key: JNNSZXVFWZVNAW-LCUIJRPUSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Butyrylcholinesterase 7174 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 |
|---|
Properties
| Molecular Weight: 393.53 | Molecular Weight (Monoisotopic): 393.2416 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.08 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.24 | CX LogP: 3.92 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -0.21 |
References
| 1. Fang L, Shen S, Liu Q, Liu Z, Zhao J.. (2022) Combination of NSAIDs with donepezil as multi-target directed ligands for the treatment of Alzheimer's disease., 75 [PMID:36067929] [10.1016/j.bmcl.2022.128976] |
Source
Source(1):