| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4177507
Max Phase: Preclinical
Molecular Formula: C24H22N2O4
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2
Standard InChI: InChI=1S/C24H22N2O4/c25-21(24(28)29)22(30-14-15-6-2-1-3-7-15)23(27)26-18-10-11-20-17(13-18)12-16-8-4-5-9-19(16)20/h1-11,13,21-22H,12,14,25H2,(H,26,27)(H,28,29)/t21-,22-/m0/s1
Standard InChI Key: RPXRQPZQCZLBCH-VXKWHMMOSA-N
Associated Targets(Human)
SLC1A2 Tchem Excitatory amino acid transporter 2 (552 Activities)
SLC1A3 Tchem Excitatory amino acid transporter 1 (586 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)
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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: 402.45 | Molecular Weight (Monoisotopic): 402.1580 | AlogP: 3.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.65 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.11 | CX Basic pKa: 7.78 | CX LogP: 1.38 | CX LogD: 1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.36 |
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):