| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273358
Max Phase: Preclinical
Molecular Formula: C21H26N2O2
Molecular Weight: 338.45
Associated Items:
Representations
Canonical SMILES: CN1C(=O)CCc2cc(CNC(C)(C)[C@@H](O)c3ccccc3)ccc21
Standard InChI: InChI=1S/C21H26N2O2/c1-21(2,20(25)16-7-5-4-6-8-16)22-14-15-9-11-18-17(13-15)10-12-19(24)23(18)3/h4-9,11,13,20,22,25H,10,12,14H2,1-3H3/t20-/m0/s1
Standard InChI Key: QITHCLWWRWXBDJ-FQEVSTJZSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Sigma intracellular receptor 2 973 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: 338.45 | Molecular Weight (Monoisotopic): 338.1994 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.57 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 9.00 | CX LogP: 2.73 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.61 |
References
| 1. Fallica AN, Ciaffaglione V, Modica MN, Pittalà V, Salerno L, Amata E, Marrazzo A, Romeo G, Intagliata S.. (2022) Structure-activity relationships of mixed σ1R/σ2R ligands with antiproliferative and anticancer effects., 73 [PMID:36202063] [10.1016/j.bmc.2022.117032] |
Source
Source(1):