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ID: ALA97742
Max Phase: Preclinical
Molecular Formula: C9H10N4O4
Molecular Weight: 238.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(Cc1c(O)noc1-c1ncc[nH]1)C(=O)O
Standard InChI: InChI=1S/C9H10N4O4/c10-5(9(15)16)3-4-6(17-13-8(4)14)7-11-1-2-12-7/h1-2,5H,3,10H2,(H,11,12)(H,13,14)(H,15,16)
Standard InChI Key: MJVXTLMESKYRAU-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)
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: 238.20 | Molecular Weight (Monoisotopic): 238.0702 | AlogP: -0.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 138.26 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.91 | CX Basic pKa: 7.14 | CX LogP: -2.84 | CX LogD: -5.53 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: -0.23 |
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] |
Source
Source(1):