| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4165811
Max Phase: Preclinical
Molecular Formula: C20H19F3N2O6
Molecular Weight: 440.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c1)C(=O)O
Standard InChI: InChI=1S/C20H19F3N2O6/c21-20(22,23)13-6-4-11(5-7-13)9-15(26)25-14-3-1-2-12(8-14)10-31-17(19(29)30)16(24)18(27)28/h1-8,16-17H,9-10,24H2,(H,25,26)(H,27,28)(H,29,30)/t16-,17-/m0/s1
Standard InChI Key: YYNRJPQKRZAORR-IRXDYDNUSA-N
Associated Targets(Human)
SLC1A3 Tchem Excitatory amino acid transporter 1 (586 Activities)
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)
Slc1a6 Excitatory amino acid transporter 4 (71 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: 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: 440.37 | Molecular Weight (Monoisotopic): 440.1195 | AlogP: 2.27 | #Rotatable Bonds: 9 |
| 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: 2.73 | CX Basic pKa: 8.97 | CX LogP: -0.12 | CX LogD: -3.28 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.80 |
References
| 1. Fu H, Zhang J, Tepper PG, Bunch L, Jensen AA, Poelarends GJ.. (2018) Chemoenzymatic Synthesis and Pharmacological Characterization of Functionalized Aspartate Analogues As Novel Excitatory Amino Acid Transporter Inhibitors., 61 (17): [PMID:30011368] [10.1021/acs.jmedchem.8b00700] |
Source
Source(1):