| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4444367
Max Phase: Preclinical
Molecular Formula: C5H8N4O3
Molecular Weight: 172.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1nc(O)c(C(N)C(=O)O)n1
Standard InChI: InChI=1S/C5H8N4O3/c1-9-7-3(4(10)8-9)2(6)5(11)12/h2H,6H2,1H3,(H,8,10)(H,11,12)
Standard InChI Key: XIHPOCPYPPMSQL-UHFFFAOYSA-N
Associated Targets(non-human)
Gria2 Glutamate receptor ionotropic, AMPA (2103 Activities)
Grin1 Glutamate NMDA receptor (6467 Activities)
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Grin1 Glutamate NMDA receptor; Grin1/Grin2a (798 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Grin1 Glutamate NMDA receptor; Grin1/Grin2b (1028 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Grin1 Glutamate NMDA receptor; Grin1/Grin2c (1127 Activities)
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Grin1 Ionotropic glutamate receptor NMDA 1/2D (870 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: 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: 172.14 | Molecular Weight (Monoisotopic): 172.0596 | AlogP: -1.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 114.26 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.84 | CX Basic pKa: 5.87 | CX LogP: -3.05 | CX LogD: -5.81 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.51 | Np Likeness Score: -0.12 |
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):