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ID: ALA318467
Max Phase: Preclinical
Molecular Formula: C8H9N5O4
Molecular Weight: 239.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(Cc1c(O)noc1-c1nc[nH]n1)C(=O)O
Standard InChI: InChI=1S/C8H9N5O4/c9-4(8(15)16)1-3-5(17-13-7(3)14)6-10-2-11-12-6/h2,4H,1,9H2,(H,13,14)(H,15,16)(H,10,11,12)
Standard InChI Key: IMVRZWRPWASEGO-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: 239.19 | Molecular Weight (Monoisotopic): 239.0655 | AlogP: -0.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 151.15 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 9.98 | CX LogP: -2.75 | CX LogD: -4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.54 | Np Likeness Score: -0.50 |
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):