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ID: ALA281393
Max Phase: Preclinical
Molecular Formula: C14H8N4O4
Molecular Weight: 296.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=Nc1c2n3cc(C(=O)O)[nH]c3c(O)nc-2c2ccccc12
Standard InChI: InChI=1S/C14H8N4O4/c19-13-12-15-8(14(20)21)5-18(12)11-9(16-13)6-3-1-2-4-7(6)10(11)17-22/h1-5,15,19H,(H,20,21)
Standard InChI Key: JEFXBWCRLKDZEO-UHFFFAOYSA-N
Associated Targets(non-human)
Gria2 Glutamate receptor ionotropic, AMPA (2103 Activities)
Grin1 Glutamate NMDA receptor (6467 Activities)
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Mus musculus (284745 Activities)
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Xenopus sp. (29 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: 296.24 | Molecular Weight (Monoisotopic): 296.0546 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 120.05 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: | CX LogP: 2.09 | CX LogD: -1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -0.35 |
References
| 1. Stutzmann JM, Bohme GA, Boireau A, Damour D, Debono MW, Genevois-Borella A, Jimonet P, Pratt J, Randle JC, Ribeill Y, Vuilhorgne M, Mignani S.. (2001) Synthesis of anticonvulsive AMPA antagonists: 4-oxo-10-substituted-imidaz., 11 (9): [PMID:11354378] [10.1016/s0960-894x(01)00180-9] |
Source
Source(1):