| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220738
Max Phase: Preclinical
Molecular Formula: C27H30N4O6
Molecular Weight: 506.56
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)Oc2ccc(-c3coc4cc(OC(=O)N5CCN(C)CC5)ccc4c3=O)cc2)CC1
Standard InChI: InChI=1S/C27H30N4O6/c1-28-9-13-30(14-10-28)26(33)36-20-5-3-19(4-6-20)23-18-35-24-17-21(7-8-22(24)25(23)32)37-27(34)31-15-11-29(2)12-16-31/h3-8,17-18H,9-16H2,1-2H3
Standard InChI Key: YVYACQRIFYXKET-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholinesterase 2577 Activities
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: 506.56 | Molecular Weight (Monoisotopic): 506.2165 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.13 | CX LogP: 2.47 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.54 | Np Likeness Score: -0.20 |
References
| 1. Zhang H, Wang Y, Wang Y, Li X, Wang S, Wang Z.. (2022) Recent advance on carbamate-based cholinesterase inhibitors as potential multifunctional agents against Alzheimer's disease., 240 [PMID:35858523] [10.1016/j.ejmech.2022.114606] |
Source
Source(1):