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ID: ALA151901
Max Phase: Preclinical
Molecular Formula: C16H23N5S
Molecular Weight: 317.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1n[nH]c(SCCN2CCC(Cc3ccccc3)CC2)n1
Standard InChI: InChI=1S/C16H23N5S/c17-15-18-16(20-19-15)22-11-10-21-8-6-14(7-9-21)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H3,17,18,19,20)
Standard InChI Key: QBYJJUVRVSZXBY-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: 317.46 | Molecular Weight (Monoisotopic): 317.1674 | AlogP: 2.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.83 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 8.53 | CX LogP: 3.23 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.52 |
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):