| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4778291
Max Phase: Preclinical
Molecular Formula: C21H27N
Molecular Weight: 293.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(CCCCN2CCCc3ccccc3CC2)cc1
Standard InChI: InChI=1S/C21H27N/c1-2-9-19(10-3-1)11-6-7-16-22-17-8-14-20-12-4-5-13-21(20)15-18-22/h1-5,9-10,12-13H,6-8,11,14-18H2
Standard InChI Key: LAWIQXZTFKJSQG-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate [NMDA] receptor subunit epsilon 2 467 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 |
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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: 293.45 | Molecular Weight (Monoisotopic): 293.2143 | AlogP: 4.50 | #Rotatable Bonds: 5 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 5.59 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.70 |
References
| 1. Temme L,Bechthold E,Schreiber JA,Gawaskar S,Schepmann D,Robaa D,Sippl W,Seebohm G,Wünsch B. (2020) Negative allosteric modulators of the GluN2B NMDA receptor with phenylethylamine structure embedded in ring-expanded and ring-contracted scaffolds., 190 [PMID:32070917] [10.1016/j.ejmech.2020.112138] |
Source
Source(1):