| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272845
Max Phase: Preclinical
Molecular Formula: C14H21IN2O2
Molecular Weight: 376.24
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(OC)c([123I])c1
Standard InChI: InChI=1S/C14H21IN2O2/c1-4-17(5-2)9-8-16-14(18)11-6-7-13(19-3)12(15)10-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)/i15-4
Standard InChI Key: RWGKBVGXDDWKEJ-RGEMYEQESA-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: 376.24 | Molecular Weight (Monoisotopic): 376.0648 | AlogP: 2.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.04 | CX LogP: 2.55 | CX LogD: 0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -1.60 |
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):