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ID: ALA5278711
Max Phase: Preclinical
Molecular Formula: C21H23N3O3
Molecular Weight: 365.43
Associated Items:
Representations
Canonical SMILES: O=C(OCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1
Standard InChI: InChI=1S/C21H23N3O3/c25-21(20-16-17-4-1-2-5-19(17)27-20)26-15-3-10-23-11-13-24(14-12-23)18-6-8-22-9-7-18/h1-2,4-9,16H,3,10-15H2
Standard InChI Key: LHUNAHOZEVLINA-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: 365.43 | Molecular Weight (Monoisotopic): 365.1739 | AlogP: 3.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.81 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.75 | CX LogP: 2.66 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.34 |
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):