| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454333
Max Phase: Preclinical
Molecular Formula: C21H22N4O4
Molecular Weight: 394.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1oc(-c2ccccc2)nn1CCCCN1CCc2ccc([N+](=O)[O-])cc2C1
Standard InChI: InChI=1S/C21H22N4O4/c26-21-24(22-20(29-21)17-6-2-1-3-7-17)12-5-4-11-23-13-10-16-8-9-19(25(27)28)14-18(16)15-23/h1-3,6-9,14H,4-5,10-13,15H2
Standard InChI Key: AWTXNAHLTNCUNG-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 |
|---|
Properties
| Molecular Weight: 394.43 | Molecular Weight (Monoisotopic): 394.1641 | AlogP: 3.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.84 | CX LogP: 4.19 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -1.70 |
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):