| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274616
Max Phase: Preclinical
Molecular Formula: C21H23N3
Molecular Weight: 317.44
Associated Items:
Representations
Canonical SMILES: C1=C(c2c[nH]c3ncccc23)CCN(CCCc2ccccc2)C1
Standard InChI: InChI=1S/C21H23N3/c1-2-6-17(7-3-1)8-5-13-24-14-10-18(11-15-24)20-16-23-21-19(20)9-4-12-22-21/h1-4,6-7,9-10,12,16H,5,8,11,13-15H2,(H,22,23)
Standard InChI Key: IWLWNPOFKPUZCM-UHFFFAOYSA-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: 317.44 | Molecular Weight (Monoisotopic): 317.1892 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 31.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 4.06 | CX LogD: 2.16 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -0.89 |
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):