| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5189158
Max Phase: Preclinical
Molecular Formula: C22H24F3NO
Molecular Weight: 375.43
Associated Items:
Representations
Canonical SMILES: OCCCN1CCCC2CC1c1cc(-c3ccc(C(F)(F)F)cc3)ccc12
Standard InChI: InChI=1S/C22H24F3NO/c23-22(24,25)18-7-4-15(5-8-18)16-6-9-19-17-3-1-10-26(11-2-12-27)21(14-17)20(19)13-16/h4-9,13,17,21,27H,1-3,10-12,14H2
Standard InChI Key: ONAFBVDWEXCSIP-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 |
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Properties
| Molecular Weight: 375.43 | Molecular Weight (Monoisotopic): 375.1810 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.75 | CX LogP: 4.61 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.14 |
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):