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ID: ALA5270151
Max Phase: Preclinical
Molecular Formula: C19H24N2O2
Molecular Weight: 312.41
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCOC(=O)c2ccc3ccccc3c2)CC1
Standard InChI: InChI=1S/C19H24N2O2/c1-20-10-12-21(13-11-20)9-4-14-23-19(22)18-8-7-16-5-2-3-6-17(16)15-18/h2-3,5-8,15H,4,9-14H2,1H3
Standard InChI Key: XGWTYMRRVDFIEO-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Dopamine D3 receptor 14368 Activities
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Associated Targets(non-human)
Acetylcholinesterase 12221 Activities
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Cholinesterase 8742 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 |
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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: 312.41 | Molecular Weight (Monoisotopic): 312.1838 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 2.89 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.94 |
References
| 1. Aranha CMSQ, Reiner-Link D, Leitzbach LR, Lopes FB, Stark H, Fernandes JPS.. (2023) Multitargeting approaches to cognitive impairment: Synthesis of aryl-alkylpiperazines and assessment at cholinesterases, histamine H3 and dopamine D3 receptors., 78 [PMID:36542960] [10.1016/j.bmc.2022.117132] |
Source
Source(1):