| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270930
Max Phase: Preclinical
Molecular Formula: C23H22Cl2N2O
Molecular Weight: 376.89
Associated Items:
Representations
Canonical SMILES: Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccc(Cl)cc4)CC3)nc12
Standard InChI: InChI=1S/C23H21ClN2O.ClH/c24-20-8-4-18(5-9-20)16-26-14-12-17(13-15-26)6-10-21-11-7-19-2-1-3-22(27)23(19)25-21;/h1-12,27H,13-16H2;1H/b10-6+;
Standard InChI Key: PCVDUPUJMYYICJ-AAGWESIMSA-N
Associated Targets(non-human)
Acetylcholinesterase 12221 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: 376.89 | Molecular Weight (Monoisotopic): 376.1342 | AlogP: 5.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 7.66 | CX LogP: 5.05 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.71 |
References
| 1. Li X, Li T, Zhang P, Li X, Lu L, Sun Y, Zhang B, Allen S, White L, Phillips J, Zhu Z, Yao H, Xu J.. (2022) Discovery of novel hybrids containing clioquinol-1-benzyl-1,2,3,6-tetrahydropyridine as multi-target-directed ligands (MTDLs) against Alzheimer's disease., 244 [PMID:36257284] [10.1016/j.ejmech.2022.114841] |
Source
Source(1):