| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4176482
Max Phase: Preclinical
Molecular Formula: C23H19BrF2N2O5
Molecular Weight: 521.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1
Standard InChI: InChI=1S/C23H19BrF2N2O5/c24-16-10-17(25)18(26)11-19(16)33-15-8-6-14(7-9-15)28-22(29)21(20(27)23(30)31)32-12-13-4-2-1-3-5-13/h1-11,20-21H,12,27H2,(H,28,29)(H,30,31)/t20-,21-/m0/s1
Standard InChI Key: VQNZVGSJHAMMFA-SFTDATJTSA-N
Associated Targets(Human)
SLC1A2 Tchem Excitatory amino acid transporter 2 (552 Activities)
SLC1A3 Tchem Excitatory amino acid transporter 1 (586 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLC1A1 Tchem Excitatory amino acid transporter 3 (527 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 521.31 | Molecular Weight (Monoisotopic): 520.0445 | AlogP: 4.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.88 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.76 | CX Basic pKa: 7.78 | CX LogP: 2.16 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.65 |
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):