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ID: ALA5273123
Max Phase: Preclinical
Molecular Formula: C15H14BrClN4O
Molecular Weight: 381.66
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cn2nc(Br)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
Standard InChI: InChI=1S/C15H14BrClN4O/c1-9-2-10(7-21-14(17)5-13(16)19-21)3-15(22)20(9)8-12-4-11(12)6-18/h2-3,5,11-12H,4,7-8H2,1H3/t11-,12-/m1/s1
Standard InChI Key: SKDDVCIQXLNTPS-VXGBXAGGSA-N
Associated Targets(Human)
GRIN2A Tclin Glutamate [NMDA] receptor subunit epsilon 1 (112 Activities)
GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 Activities)
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GRIN2B Tclin Glutamate [NMDA] receptor subunit epsilon 2 (467 Activities)
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GRIN2C Tclin Glutamate [NMDA] receptor subunit epsilon 3 (47 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GRIN2D Tclin Glutamate [NMDA] receptor subunit epsilon 4 (26 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 381.66 | Molecular Weight (Monoisotopic): 380.0040 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.43 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.37 |
References
| 1. Yukawa T, Yamashita T, Imaeda T, Kakei H, Hashizume S, Nakamura M, Daini M, Okabe A, Nakashima K, Harada A, Narita N, Bettini E, Ugolini A, Corsi M, Hasui T.. (2023) Design and synthesis of 6-methylpyridin-2-one derivatives as novel and potent GluN2A positive allosteric modulators for the treatment of cognitive impairment., 79 [PMID:36640594] [10.1016/j.bmc.2022.117150] |
Source
Source(1):