| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA442165
Max Phase: Preclinical
Molecular Formula: C20H29N3O2
Molecular Weight: 343.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CNC(=O)N1CCCCCN1CCC(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C20H29N3O2/c24-19-16-21-20(25)23(19)12-6-2-5-11-22-13-9-18(10-14-22)15-17-7-3-1-4-8-17/h1,3-4,7-8,18H,2,5-6,9-16H2,(H,21,25)
Standard InChI Key: JJYUIMGTPKMSTB-UHFFFAOYSA-N
Associated Targets(Human)
GRIN1 Tclin Glutamate NMDA receptor; GRIN1/GRIN2B (726 Activities)
Associated Targets(non-human)
Grin3a Glutamate [NMDA] receptor subunit 3A (29 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Grin2c Glutamate [NMDA] receptor subunit epsilon 3 (367 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: 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: 343.47 | Molecular Weight (Monoisotopic): 343.2260 | AlogP: 2.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 52.65 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 9.92 | CX LogP: 2.53 | CX LogD: 0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.88 |
References
| 1. Schelkun RM, Yuen PW, Serpa K, Meltzer LT, Wise LD, Whittemore ER, Woodward RM.. (2000) Subtype-selective N-methyl-D-aspartate receptor antagonists: benzimidazalone and hydantoin as phenol replacements., 43 (9): [PMID:10794706] [10.1021/jm990537r] |
| 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):