| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268811
Max Phase: Preclinical
Molecular Formula: C20H26N2O
Molecular Weight: 310.44
Associated Items:
Representations
Canonical SMILES: COc1ccc(NCC2CCN(Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C20H26N2O/c1-23-20-9-7-19(8-10-20)21-15-17-11-13-22(14-12-17)16-18-5-3-2-4-6-18/h2-10,17,21H,11-16H2,1H3
Standard InChI Key: MODXTBIKOSPADE-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Beta-secretase 1 15641 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: 310.44 | Molecular Weight (Monoisotopic): 310.2045 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 24.50 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 3.50 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.03 |
References
| 1. Ferreira JPS, Albuquerque HMT, Cardoso SM, Silva AMS, Silva VLM.. (2021) Dual-target compounds for Alzheimer's disease: Natural and synthetic AChE and BACE-1 dual-inhibitors and their structure-activity relationship (SAR)., 221 [PMID:33984802] [10.1016/j.ejmech.2021.113492] |
Source
Source(1):