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ID: ALA2312401
Max Phase: Preclinical
Molecular Formula: C12H22N2O6
Molecular Weight: 290.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)ONC(=O)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C12H22N2O6/c1-12(2,3)20-14-9(15)5-4-7(10(16)17)6-8(13)11(18)19/h7-8H,4-6,13H2,1-3H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1
Standard InChI Key: ZVLQXZKBRAEEDB-SFYZADRCSA-N
Associated Targets(non-human)
Glutamate receptor ionotropic kainate 3 207 Activities
Glutamate receptor ionotropic kainate 2 298 Activities
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Glutamate receptor ionotropic kainate 1 319 Activities
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Glutamate receptor ionotropic, AMPA 2 249 Activities
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Glutamate NMDA receptor 6467 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: 290.32 | Molecular Weight (Monoisotopic): 290.1478 | AlogP: 0.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 138.95 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.69 | CX Basic pKa: 9.56 | CX LogP: -2.50 | CX LogD: -5.42 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: 0.45 |
References
| 1. Assaf Z, Larsen AP, Venskutonytė R, Han L, Abrahamsen B, Nielsen B, Gajhede M, Kastrup JS, Jensen AA, Pickering DS, Frydenvang K, Gefflaut T, Bunch L.. (2013) Chemoenzymatic synthesis of new 2,4-syn-functionalized (S)-glutamate analogues and structure-activity relationship studies at ionotropic glutamate receptors and excitatory amino acid transporters., 56 (4): [PMID:23414088] [10.1021/jm301433m] |
Source
Source(1):