| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209880
Max Phase: Preclinical
Molecular Formula: C22H27NO4S
Molecular Weight: 401.53
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)/C=C/C2CCN(Cc3ccccc3)CC2)cc1OC
Standard InChI: InChI=1S/C22H27NO4S/c1-26-21-9-8-20(16-22(21)27-2)28(24,25)15-12-18-10-13-23(14-11-18)17-19-6-4-3-5-7-19/h3-9,12,15-16,18H,10-11,13-14,17H2,1-2H3/b15-12+
Standard InChI Key: BFMSOQNGIADECS-NTCAYCPXSA-N
Associated Targets(non-human)
Acetylcholinesterase 1323 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: 401.53 | Molecular Weight (Monoisotopic): 401.1661 | AlogP: 3.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.33 | CX LogP: 3.32 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -0.63 |
References
| 1. Liu Y, Uras G, Onuwaje I, Li W, Yao H, Xu S, Li X, Li X, Phillips J, Allen S, Gong Q, Zhang H, Zhu Z, Liu J, Xu J.. (2022) Novel inhibitors of AChE and Aβ aggregation with neuroprotective properties as lead compounds for the treatment of Alzheimer's disease., 235 [PMID:35339839] [10.1016/j.ejmech.2022.114305] |
Source
Source(1):