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ID: ALA5087374
Max Phase: Preclinical
Molecular Formula: C15H13F3N2O4
Molecular Weight: 342.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1)C(=O)O
Standard InChI: InChI=1S/C15H13F3N2O4/c16-15(17,18)9-4-2-1-3-8(9)11-5-6-12(24-11)13(21)20-7-10(19)14(22)23/h1-6,10H,7,19H2,(H,20,21)(H,22,23)/t10-/m1/s1
Standard InChI Key: WFJQDHUEEURPEB-SNVBAGLBSA-N
Associated Targets(non-human)
Glutamate NMDA receptor; Grin1/Grin2a 798 Activities
Glutamate NMDA receptor; Grin1/Grin2c 1127 Activities
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Glutamate NMDA receptor; Grin1/Grin2b 1028 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ionotropic glutamate receptor NMDA 1/2D 870 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 342.27 | Molecular Weight (Monoisotopic): 342.0827 | AlogP: 2.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.56 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.05 | CX Basic pKa: 8.50 | CX LogP: -0.81 | CX LogD: -0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.80 |
References
| 1. Zhao F, Atxabal U, Mariottini S, Yi F, Lotti JS, Rouzbeh N, Liu N, Bunch L, Hansen KB, Clausen RP.. (2022) Derivatives of (R)-3-(5-Furanyl)carboxamido-2-aminopropanoic Acid as Potent NMDA Receptor Glycine Site Agonists with GluN2 Subunit-Specific Activity., 65 (1.0): [PMID:34918931] [10.1021/acs.jmedchem.1c01810] |
Source
Source(1):