| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4745317
Max Phase: Preclinical
Molecular Formula: C18H21N
Molecular Weight: 251.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(CCNC2CCc3ccccc3C2)cc1
Standard InChI: InChI=1S/C18H21N/c1-2-6-15(7-3-1)12-13-19-18-11-10-16-8-4-5-9-17(16)14-18/h1-9,18-19H,10-14H2
Standard InChI Key: XHFCBMUSCBBMJR-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate [NMDA] receptor subunit epsilon 2 467 Activities
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
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Sigma intracellular receptor 2 922 Activities
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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: 251.37 | Molecular Weight (Monoisotopic): 251.1674 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.46 | CX LogP: 4.38 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -0.49 |
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):