ID: ALA5270044
Chembl Id: CHEMBL5270044
Max Phase: Preclinical
Molecular Formula: C24H23Cl3N2O
Molecular Weight: 425.36
Associated Items:
Canonical SMILES: Cc1cccc(CN2CC=C(/C=C/c3ccc4c(Cl)cc(Cl)c(O)c4n3)CC2)c1.Cl
Standard InChI: InChI=1S/C24H22Cl2N2O.ClH/c1-16-3-2-4-18(13-16)15-28-11-9-17(10-12-28)5-6-19-7-8-20-21(25)14-22(26)24(29)23(20)27-19;/h2-9,13-14,29H,10-12,15H2,1H3;1H/b6-5+;
Standard InChI Key: WECGJPLOFASEPS-IPZCTEOASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 425.36 | Molecular Weight (Monoisotopic): 424.1109 | AlogP: 6.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.36 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.89 | CX Basic pKa: 8.81 | CX LogP: 5.10 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.87 |
| 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] |
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