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ID: ALA5276202
Max Phase: Preclinical
Molecular Formula: C24H22ClF3N2O
Molecular Weight: 410.44
Associated Items:
Representations
Canonical SMILES: Cl.Oc1cccc2ccc(/C=C/C3=CCN(Cc4ccccc4C(F)(F)F)CC3)nc12
Standard InChI: InChI=1S/C24H21F3N2O.ClH/c25-24(26,27)21-6-2-1-4-19(21)16-29-14-12-17(13-15-29)8-10-20-11-9-18-5-3-7-22(30)23(18)28-20;/h1-12,30H,13-16H2;1H/b10-8+;
Standard InChI Key: OYLXSUJRVBKCOT-VRTOBVRTSA-N
Associated Targets(Human)
APP Tclin Amyloid-beta A4 protein (8510 Activities)
SH-SY5Y (11521 Activities)
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ACHE Tclin Acetylcholinesterase (18204 Activities)
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Associated Targets(non-human)
ache Acetylcholinesterase (12221 Activities)
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Mus musculus (284745 Activities)
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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 |
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Properties
| Molecular Weight: 410.44 | Molecular Weight (Monoisotopic): 410.1606 | AlogP: 5.80 | #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: 7.55 | CX LogP: 5.36 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -0.81 |
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):