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ID: ALA317790
Max Phase: Preclinical
Molecular Formula: C8H10N6O4
Molecular Weight: 254.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nnnc1-c1onc(O)c1CC(N)C(=O)O
Standard InChI: InChI=1S/C8H10N6O4/c1-14-6(10-12-13-14)5-3(7(15)11-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,11,15)(H,16,17)
Standard InChI Key: JLVXZYSVVWOWNA-UHFFFAOYSA-N
Associated Targets(Human)
GRIA4 Tclin Glutamate receptor ionotropic AMPA (265 Activities)
GRIK1 Tclin Glutamate receptor ionotropic kainate (68 Activities)
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GRIN1 Tclin Glutamate [NMDA] receptor (933 Activities)
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GRIA4 Tclin Glutamate receptor ionotropic, AMPA 4 (256 Activities)
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GRIA1 Tclin Glutamate receptor ionotropic, AMPA 1 (277 Activities)
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GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 Activities)
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GRIA3 Tclin Glutamate receptor ionotropic, AMPA 3 (127 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Gria2 Glutamate receptor ionotropic, AMPA (2103 Activities)
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Grik1 Glutamate receptor ionotropic, kainate (722 Activities)
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Grin1 Glutamate NMDA receptor (6467 Activities)
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Grik3 Glutamate receptor ionotropic kainate 3 (207 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: 254.21 | Molecular Weight (Monoisotopic): 254.0764 | AlogP: -1.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 153.18 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.83 | CX Basic pKa: 8.82 | CX LogP: -3.21 | CX LogD: -4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -1.01 |
References
| 1. Bang-Andersen B, Lenz SM, Skjaerbaek N, Søby KK, Hansen HO, Ebert B, Bøgesø KP, Krogsgaard-Larsen P.. (1997) Heteroaryl analogues of AMPA. Synthesis and quantitative structure-activity relationships., 40 (18): [PMID:9288165] [10.1021/jm970253b] |
| 2. Vogensen SB, Clausen RP, Greenwood JR, Johansen TN, Pickering DS, Nielsen B, Ebert B, Krogsgaard-Larsen P.. (2005) Convergent synthesis and pharmacology of substituted tetrazolyl-2-amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid analogues., 48 (9): [PMID:15857151] [10.1021/jm050014l] |
| 3. Jensen AA, Christesen T, Bølcho U, Greenwood JR, Postorino G, Vogensen SB, Johansen TN, Egebjerg J, Bräuner-Osborne H, Clausen RP.. (2007) Functional characterization of Tet-AMPA [tetrazolyl-2-amino-3-(3-hydroxy-5-methyl- 4-isoxazolyl)propionic acid] analogues at ionotropic glutamate receptors GluR1-GluR4. The molecular basis for the functional selectivity profile of 2-Bn-Tet-AMPA., 50 (17): [PMID:17672447] [10.1021/jm070532r] |
Source
Source(1):