| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582115
Max Phase: Preclinical
Molecular Formula: C22H21N3O3
Molecular Weight: 375.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2cc(OCCn3cc(CCc4ccccc4)nn3)ccc12
Standard InChI: InChI=1S/C22H21N3O3/c1-16-13-22(26)28-21-14-19(9-10-20(16)21)27-12-11-25-15-18(23-24-25)8-7-17-5-3-2-4-6-17/h2-6,9-10,13-15H,7-8,11-12H2,1H3
Standard InChI Key: YLFGUGKUZXHLHB-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholine receptor protein epsilon chain 95 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 375.43 | Molecular Weight (Monoisotopic): 375.1583 | AlogP: 3.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.47 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.08 |
References
| 1. Xu M, Peng Y, Zhu L, Wang S, Ji J, Rakesh KP.. (2019) Triazole derivatives as inhibitors of Alzheimer's disease: Current developments and structure-activity relationships., 180 [PMID:31352246] [10.1016/j.ejmech.2019.07.059] |
Source
Source(1):