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ID: ALA5270288
Max Phase: Preclinical
Molecular Formula: C17H22N2O3
Molecular Weight: 302.37
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCCOC(=O)c2cc3ccccc3o2)CC1
Standard InChI: InChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)7-4-12-21-17(20)16-13-14-5-2-3-6-15(14)22-16/h2-3,5-6,13H,4,7-12H2,1H3
Standard InChI Key: GGNUYNZGWZFYLI-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: 302.37 | Molecular Weight (Monoisotopic): 302.1630 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.12 | CX LogP: 1.98 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -1.09 |
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):