| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277371
Max Phase: Preclinical
Molecular Formula: C22H30N2
Molecular Weight: 322.50
Associated Items:
Representations
Canonical SMILES: CN(CCC1CCN(C)C(c2ccccc2)C1)Cc1ccccc1
Standard InChI: InChI=1S/C22H30N2/c1-23(18-20-9-5-3-6-10-20)15-13-19-14-16-24(2)22(17-19)21-11-7-4-8-12-21/h3-12,19,22H,13-18H2,1-2H3
Standard InChI Key: YYSCUEWWTGBLHV-UHFFFAOYSA-N
Associated Targets(non-human)
SIGMAR1 Sigma-1 receptor (3326 Activities)
Tmem97 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: | 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: 322.50 | Molecular Weight (Monoisotopic): 322.2409 | AlogP: 4.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 6.48 | 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: 9.68 | CX LogP: 4.55 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.43 |
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):