| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4759924
Max Phase: Preclinical
Molecular Formula: C20H25N
Molecular Weight: 279.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(CCCCNC2CCc3ccccc3C2)cc1
Standard InChI: InChI=1S/C20H25N/c1-2-8-17(9-3-1)10-6-7-15-21-20-14-13-18-11-4-5-12-19(18)16-20/h1-5,8-9,11-12,20-21H,6-7,10,13-16H2
Standard InChI Key: TUPBHPRONPKLPN-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
| 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: 279.43 | Molecular Weight (Monoisotopic): 279.1987 | AlogP: 4.16 | #Rotatable Bonds: 6 |
| 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: 10.52 | CX LogP: 5.27 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.28 |
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):