| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4646841
Max Phase: Preclinical
Molecular Formula: C17H21NS
Molecular Weight: 271.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(CCNC2CCc3ccsc3CC2)cc1
Standard InChI: InChI=1S/C17H21NS/c1-2-4-14(5-3-1)10-12-18-16-7-6-15-11-13-19-17(15)9-8-16/h1-5,11,13,16,18H,6-10,12H2
Standard InChI Key: YWEODNXITARGIQ-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 271.43 | Molecular Weight (Monoisotopic): 271.1395 | AlogP: 3.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.53 | CX LogP: 4.74 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -1.10 |
References
| 1. Baumeister S, Schepmann D, Wünsch B.. (2020) Thiophene bioisosteres of GluN2B selective NMDA receptor antagonists: Synthesis and pharmacological evaluation of [7]annuleno[b]thiophen-6-amines., 28 (2): [PMID:31843460] [10.1016/j.bmc.2019.115245] |
Source
Source(1):