| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA147355
Max Phase: Preclinical
Molecular Formula: C17H23N3S
Molecular Weight: 301.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CC2CCN(CCSc3ncc[nH]3)CC2)cc1
Standard InChI: InChI=1S/C17H23N3S/c1-2-4-15(5-3-1)14-16-6-10-20(11-7-16)12-13-21-17-18-8-9-19-17/h1-5,8-9,16H,6-7,10-14H2,(H,18,19)
Standard InChI Key: XSQXTIBXURCUAD-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate [NMDA] receptor subunit epsilon 1 112 Activities
Glutamate [NMDA] receptor subunit epsilon 2 467 Activities
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Glutamate [NMDA] receptor subunit epsilon 3 47 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 301.46 | Molecular Weight (Monoisotopic): 301.1613 | AlogP: 3.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 31.92 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.62 | CX Basic pKa: 8.80 | CX LogP: 3.64 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -1.39 |
References
| 1. Gregory TF, Wright JL, Wise LD, Meltzer LT, Serpa KA, Konkoy CS, Whittemore ER, Woodward RM.. (2000) Parallel synthesis of a series of subtype-selective NMDA receptor antagonists., 10 (6): [PMID:10741546] [10.1016/s0960-894x(00)00035-4] |
Source
Source(1):