| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271815
Max Phase: Preclinical
Molecular Formula: C22H26N2O3
Molecular Weight: 366.46
Associated Items:
Representations
Canonical SMILES: C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2CC1/C(=C\C(=O)OC)OC
Standard InChI: InChI=1S/C22H26N2O3/c1-4-14-13-24-10-9-16-15-7-5-6-8-18(15)23-22(16)19(24)11-17(14)20(26-2)12-21(25)27-3/h4-8,12,17,19,23H,9-11,13H2,1-3H3/b14-4-,20-12+/t17?,19-/m0/s1
Standard InChI Key: GUZRNQYRVJZURX-OQXPWLBDSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 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: 366.46 | Molecular Weight (Monoisotopic): 366.1943 | AlogP: 3.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.61 | CX LogP: 2.96 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: 1.05 |
References
| 1. Hügel HM, de Silva NH, Siddiqui A, Blanch E, Lingham A.. (2021) Natural spirocyclic alkaloids and polyphenols as multi target dementia leads., 43 [PMID:34153839] [10.1016/j.bmc.2021.116270] |
Source
Source(1):