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ID: ALA5175530
Max Phase: Preclinical
Molecular Formula: C26H33N3O2
Molecular Weight: 419.57
Associated Items:
Representations
Canonical SMILES: CCCN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
Standard InChI: InChI=1S/C26H33N3O2/c1-2-11-27-13-15-28(16-14-27)22-8-9-23-21-10-12-29(25(17-21)24(23)18-22)26(30)31-19-20-6-4-3-5-7-20/h3-9,18,21,25H,2,10-17,19H2,1H3
Standard InChI Key: FFCRKESJGXTNRJ-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Sigma intracellular receptor 2 973 Activities
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Associated Targets(non-human)
Sigma intracellular receptor 2 922 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sigma-1 receptor 3326 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: 419.57 | Molecular Weight (Monoisotopic): 419.2573 | AlogP: 4.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.46 | CX LogP: 4.68 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: -0.56 |
References
| 1. Walby GD, Martin SF.. (2022) Preparation of novel analogs of 2-arylpiperidines and evaluation of their sigma receptor binding affinities., 235 [PMID:35395511] [10.1016/j.ejmech.2022.114310] |
Source
Source(1):