| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4649725
Max Phase: Preclinical
Molecular Formula: C24H27NOS
Molecular Weight: 377.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1ccc(-c2cc3c(s2)CCC(NCCCc2ccccc2)CC3)cc1
Standard InChI: InChI=1S/C24H27NOS/c26-22-13-9-19(10-14-22)24-17-20-8-11-21(12-15-23(20)27-24)25-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-10,13-14,17,21,25-26H,4,7-8,11-12,15-16H2
Standard InChI Key: AXGBTJWSECLUHH-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 |
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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: 377.55 | Molecular Weight (Monoisotopic): 377.1813 | AlogP: 5.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.58 | CX Basic pKa: 10.70 | CX LogP: 5.50 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -0.61 |
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):