| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219617
Max Phase: Preclinical
Molecular Formula: C22H26N2O4
Molecular Weight: 382.46
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2ccc(OC(=O)N3CCN(C)CC3)cc2)cc(OC)c1
Standard InChI: InChI=1S/C22H26N2O4/c1-23-10-12-24(13-11-23)22(25)28-19-8-6-17(7-9-19)4-5-18-14-20(26-2)16-21(15-18)27-3/h4-9,14-16H,10-13H2,1-3H3/b5-4+
Standard InChI Key: YWSJKFIAIYCDOK-SNAWJCMRSA-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: 382.46 | Molecular Weight (Monoisotopic): 382.1893 | AlogP: 3.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.85 | CX LogP: 3.57 | CX LogD: 3.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.74 | Np Likeness Score: -0.46 |
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):