| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4865545
Max Phase: Preclinical
Molecular Formula: C15H23NO
Molecular Weight: 233.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CC[C@@H]1CCC[C@H](c2ccccc2)O1
Standard InChI: InChI=1S/C15H23NO/c1-16(2)12-11-14-9-6-10-15(17-14)13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-,15+/m0/s1
Standard InChI Key: ULKYOIBWCPDIQY-LSDHHAIUSA-N
Associated Targets(Human)
Glutamate [NMDA] receptor 933 Activities
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
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Sigma intracellular receptor 2 922 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 233.35 | Molecular Weight (Monoisotopic): 233.1780 | AlogP: 3.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.44 | CX LogP: 2.90 | CX LogD: 0.87 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: 0.07 |
References
| 1. Kopp N, Civenni G, Marson D, Laurini E, Pricl S, Catapano CV, Humpf HU, Almansa C, Nieto FR, Schepmann D, Wünsch B.. (2021) Chemoenzymatic synthesis of 2,6-disubstituted tetrahydropyrans with high σ1 receptor affinity, antitumor and analgesic activity., 219 [PMID:33901806] [10.1016/j.ejmech.2021.113443] |
Source
Source(1):