| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282093
Max Phase: Preclinical
Molecular Formula: C24H33N3
Molecular Weight: 363.55
Associated Items:
Representations
Canonical SMILES: CN1CCC(CCN2CCN(c3ccccc3)CC2)CC1c1ccccc1
Standard InChI: InChI=1S/C24H33N3/c1-25-14-12-21(20-24(25)22-8-4-2-5-9-22)13-15-26-16-18-27(19-17-26)23-10-6-3-7-11-23/h2-11,21,24H,12-20H2,1H3
Standard InChI Key: XMMGSSDPMICNSD-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 |
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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: 363.55 | Molecular Weight (Monoisotopic): 363.2674 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 9.72 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 4.57 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.63 |
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):