| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4865171
Max Phase: Preclinical
Molecular Formula: C23H30N2O
Molecular Weight: 350.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc([C@H]2CCC[C@@H](CCN3CCN(c4ccccc4)CC3)O2)cc1
Standard InChI: InChI=1S/C23H30N2O/c1-3-8-20(9-4-1)23-13-7-12-22(26-23)14-15-24-16-18-25(19-17-24)21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2/t22-,23+/m0/s1
Standard InChI Key: BEZXRTIXFCIASE-XZOQPEGZSA-N
Associated Targets(Human)
Glutamate [NMDA] receptor 933 Activities
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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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 |
|---|
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: 350.51 | Molecular Weight (Monoisotopic): 350.2358 | AlogP: 4.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.46 | CX LogP: 4.64 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.54 |
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):