| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4463741
Max Phase: Preclinical
Molecular Formula: C22H25N3O3
Molecular Weight: 379.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCc2ccccc2N1CCCCN1CCc2ccc([N+](=O)[O-])cc2C1
Standard InChI: InChI=1S/C22H25N3O3/c26-22-10-8-18-5-1-2-6-21(18)24(22)13-4-3-12-23-14-11-17-7-9-20(25(27)28)15-19(17)16-23/h1-2,5-7,9,15H,3-4,8,10-14,16H2
Standard InChI Key: VFSNXWBYCDPCHP-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2B 726 Activities
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: Unknown | 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: 379.46 | Molecular Weight (Monoisotopic): 379.1896 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.59 | CX LogP: 3.68 | CX LogD: 3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.36 |
References
| 1. Zampieri D, Fortuna S, Calabretti A, Romano M, Menegazzi R, Schepmann D, Wünsch B, Collina S, Zanon D, Mamolo MG.. (2019) Discovery of new potent dual sigma receptor/GluN2b ligands with antioxidant property as neuroprotective agents., 180 [PMID:31319263] [10.1016/j.ejmech.2019.07.012] |
Source
Source(1):