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ID: ALA98723
Max Phase: Preclinical
Molecular Formula: C10H12N4O4
Molecular Weight: 252.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccnc1-c1onc(O)c1CC(N)C(=O)O
Standard InChI: InChI=1S/C10H12N4O4/c1-14-3-2-12-8(14)7-5(9(15)13-18-7)4-6(11)10(16)17/h2-3,6H,4,11H2,1H3,(H,13,15)(H,16,17)
Standard InChI Key: BCLMRTYDVWUZQC-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: 252.23 | Molecular Weight (Monoisotopic): 252.0859 | AlogP: -0.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.40 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.00 | CX Basic pKa: 7.27 | CX LogP: -2.52 | CX LogD: -3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -0.40 |
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):