ID: ALA5283642
Chembl Id: CHEMBL5283642
Max Phase: Preclinical
Molecular Formula: C23H20BrCl3N2O
Molecular Weight: 490.23
Associated Items:
Canonical SMILES: Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccc(Br)cc4)CC3)nc12
Standard InChI: InChI=1S/C23H19BrCl2N2O.ClH/c24-17-4-1-16(2-5-17)14-28-11-9-15(10-12-28)3-6-18-7-8-19-20(25)13-21(26)23(29)22(19)27-18;/h1-9,13,29H,10-12,14H2;1H/b6-3+;
Standard InChI Key: CMSSJLSQEIITNN-ZIKNSQGESA-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: 490.23 | Molecular Weight (Monoisotopic): 488.0058 | AlogP: 6.86 | #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: 6.69 | CX Basic pKa: 7.32 | CX LogP: 5.95 | CX LogD: 5.87 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -0.73 |
| 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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