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ID: ALA147201
Max Phase: Preclinical
Molecular Formula: C18H25N3S2
Molecular Weight: 347.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
Standard InChI: InChI=1S/C18H25N3S2/c1-15-19-20-18(23-15)22-13-5-10-21-11-8-17(9-12-21)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
Standard InChI Key: AKHPGLXRXQHYOE-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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Glutamate NMDA receptor; GRIN1/GRIN2B 726 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: 347.55 | Molecular Weight (Monoisotopic): 347.1490 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 29.02 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.79 | CX LogP: 3.87 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.80 |
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] |
| 2. Mony L, Triballeau N, Paoletti P, Acher FC, Bertrand HO.. (2010) Identification of a novel NR2B-selective NMDA receptor antagonist using a virtual screening approach., 20 (18): [PMID:20692832] [10.1016/j.bmcl.2010.07.043] |
Source
Source(1):