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ID: ALA5289654
Max Phase: Preclinical
Molecular Formula: C21H23N3O
Molecular Weight: 333.44
Associated Items:
Representations
Canonical SMILES: c1ccc2c(OCCN3CCN(c4ccncc4)CC3)cccc2c1
Standard InChI: InChI=1S/C21H23N3O/c1-2-6-20-18(4-1)5-3-7-21(20)25-17-16-23-12-14-24(15-13-23)19-8-10-22-11-9-19/h1-11H,12-17H2
Standard InChI Key: JVLSKMYKWQOOKP-UHFFFAOYSA-N
Associated Targets(Human)
HRH3 Tclin Histamine H3 receptor (10389 Activities)
DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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Associated Targets(non-human)
ache Acetylcholinesterase (12221 Activities)
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BCHE 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: 333.44 | Molecular Weight (Monoisotopic): 333.1841 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 28.60 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 3.34 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -1.37 |
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):