| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA75761
Max Phase: Preclinical
Molecular Formula: C16H20N4O6
Molecular Weight: 364.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CN(C)Cc1c(CC)c([N+](=O)[O-])cc2nc(O)c(O)nc12
Standard InChI: InChI=1S/C16H20N4O6/c1-4-9-10(7-19(3)8-13(21)26-5-2)14-11(6-12(9)20(24)25)17-15(22)16(23)18-14/h6H,4-5,7-8H2,1-3H3,(H,17,22)(H,18,23)
Standard InChI Key: DVKDTKVRVXOOED-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate receptor ionotropic AMPA 265 Activities
Associated Targets(non-human)
Glutamate receptor ionotropic, AMPA 2103 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: 364.36 | Molecular Weight (Monoisotopic): 364.1383 | AlogP: 1.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 138.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.94 | CX Basic pKa: 5.91 | CX LogP: 2.70 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -1.18 |
References
| 1. Nikam SS, Cordon JJ, Ortwine DF, Heimbach TH, Blackburn AC, Vartanian MG, Nelson CB, Schwarz RD, Boxer PA, Rafferty MF.. (1999) Design and synthesis of novel quinoxaline-2,3-dione AMPA/GlyN receptor antagonists: amino acid derivatives., 42 (12): [PMID:10377233] [10.1021/jm980455n] |
| 2. Jiang X, Wu K, Bai R, Zhang P, Zhang Y.. (2022) Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities., 229 [PMID:34998058] [10.1016/j.ejmech.2021.114085] |
| 3. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884] [10.1016/j.bmc.2022.116614] |
Source
Source(1):