| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5190189
Max Phase: Preclinical
Molecular Formula: C20H22ClN
Molecular Weight: 311.86
Associated Items:
Representations
Canonical SMILES: Clc1ccc2c(c1)C1CC2CCCN1CCc1ccccc1
Standard InChI: InChI=1S/C20H22ClN/c21-17-8-9-18-16-7-4-11-22(20(13-16)19(18)14-17)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,14,16,20H,4,7,10-13H2
Standard InChI Key: DNKOFAGMIMGCMM-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma intracellular receptor 2 922 Activities
Sigma-1 receptor 3326 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 311.86 | Molecular Weight (Monoisotopic): 311.1441 | AlogP: 5.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.37 | CX LogP: 5.33 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.29 |
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):