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ID: ALA3786938
Max Phase: Preclinical
Molecular Formula: C8H11NO6
Molecular Weight: 217.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](C[C@@]1(C(=O)O)C[C@H]1C(=O)O)C(=O)O
Standard InChI: InChI=1S/C8H11NO6/c9-4(6(12)13)2-8(7(14)15)1-3(8)5(10)11/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4-,8-/m0/s1
Standard InChI Key: BHSHZTNHTMTQFY-ZYYOCXGQSA-N
Associated Targets(Human)
GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)
SLC1A3 Tchem Excitatory amino acid transporter 1 (586 Activities)
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SLC1A2 Tchem Excitatory amino acid transporter 2 (552 Activities)
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SLC1A1 Tchem Excitatory amino acid transporter 3 (527 Activities)
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Associated Targets(non-human)
Grm1 Metabotropic glutamate receptor 1 (1186 Activities)
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Grm5 Metabotropic glutamate receptor 5 (4372 Activities)
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Grm2 Metabotropic glutamate receptor 2 (1326 Activities)
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Grm4 Metabotropic glutamate receptor 4 (663 Activities)
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Grm6 Metabotropic glutamate receptor 6 (161 Activities)
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Grm7 Metabotropic glutamate receptor 7 (580 Activities)
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Grm8 Metabotropic glutamate receptor 8 (169 Activities)
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Grm3 Metabotropic glutamate receptor 3 (981 Activities)
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Grin1 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: 217.18 | Molecular Weight (Monoisotopic): 217.0586 | AlogP: -1.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 137.92 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.61 | CX Basic pKa: 9.52 | CX LogP: -3.37 | CX LogD: -8.38 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.46 | Np Likeness Score: 1.45 |
References
| 1. Huynh TH, Erichsen MN, Tora AS, Goudet C, Sagot E, Assaf Z, Thomsen C, Brodbeck R, Stensbøl TB, Bjørn-Yoshimoto WE, Nielsen B, Pin JP, Gefflaut T, Bunch L.. (2016) New 4-Functionalized Glutamate Analogues Are Selective Agonists at Metabotropic Glutamate Receptor Subtype 2 or Selective Agonists at Metabotropic Glutamate Receptor Group III., 59 (3): [PMID:26814576] [10.1021/acs.jmedchem.5b01333] |
Source
Source(1):