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ID: ALA310897
Max Phase: Preclinical
Molecular Formula: C9H9N3O4S
Molecular Weight: 255.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(Cc1c(O)noc1-c1nccs1)C(=O)O
Standard InChI: InChI=1S/C9H9N3O4S/c10-5(9(14)15)3-4-6(16-12-7(4)13)8-11-1-2-17-8/h1-2,5H,3,10H2,(H,12,13)(H,14,15)
Standard InChI Key: QEGZVBVIVYRNHK-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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Associated Targets(non-human)
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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Rattus norvegicus (775804 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: 255.25 | Molecular Weight (Monoisotopic): 255.0314 | AlogP: 0.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.47 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.75 | CX Basic pKa: 7.23 | CX LogP: -1.93 | CX LogD: -3.43 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -0.58 |
References
| 1. Falch E, Brehm L, Mikkelsen I, Johansen TN, Skjaerbaek N, Nielsen B, Stensbøl TB, Ebert B, Krogsgaard-Larsen P.. (1998) Heteroaryl analogues of AMPA. 2. Synthesis, absolute stereochemistry, photochemistry, and structure-activity relationships., 41 (14): [PMID:9651156] [10.1021/jm9801206] |
| 2. 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] |
Source
Source(1):