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ID: ALA4448290
Max Phase: Preclinical
Molecular Formula: C7H12N4O3
Molecular Weight: 200.20
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1nc(O)c(CC(N)C(=O)O)n1
Standard InChI: InChI=1S/C7H12N4O3/c1-2-11-9-5(6(12)10-11)3-4(8)7(13)14/h4H,2-3,8H2,1H3,(H,10,12)(H,13,14)
Standard InChI Key: WDHSKNJWBMQMET-UHFFFAOYSA-N
Associated Targets(Human)
GRIA4 Tclin Glutamate receptor ionotropic, AMPA 4 (256 Activities)
GRIA3 Tclin Glutamate receptor ionotropic, AMPA 3 (127 Activities)
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GRIA2 Tclin Glutamate receptor ionotropic, AMPA 2 (847 Activities)
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GRIA1 Tclin Glutamate receptor ionotropic, AMPA 1 (277 Activities)
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Associated Targets(non-human)
Gria2 Glutamate receptor ionotropic, AMPA (2103 Activities)
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Grin1 Glutamate NMDA receptor (6467 Activities)
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Gria1 Glutamate receptor ionotropic, AMPA 1 (398 Activities)
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Gria2 Glutamate receptor ionotropic, AMPA 2 (249 Activities)
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Gria3 Glutamate receptor ionotropic, AMPA 3 (147 Activities)
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Gria4 Glutamate receptor ionotropic, AMPA 4 (112 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 200.20 | Molecular Weight (Monoisotopic): 200.0909 | AlogP: -1.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.26 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.27 | CX Basic pKa: 8.80 | CX LogP: -2.60 | CX LogD: -4.35 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.57 | Np Likeness Score: -0.17 |
References
| 1. Sainas S, Temperini P, Farnsworth JC, Yi F, Møllerud S, Jensen AA, Nielsen B, Passoni A, Kastrup JS, Hansen KB, Boschi D, Pickering DS, Clausen RP, Lolli ML.. (2019) Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands., 62 (9): [PMID:30943028] [10.1021/acs.jmedchem.8b01986] |
Source
Source(1):