| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA420724
Max Phase: Preclinical
Molecular Formula: C21H23NO4
Molecular Weight: 353.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
Standard InChI: InChI=1S/C21H23NO4/c1-13(18-12-22-20(21(25)26)17(18)11-19(23)24)15-8-5-9-16(10-15)14-6-3-2-4-7-14/h2-10,13,17-18,20,22H,11-12H2,1H3,(H,23,24)(H,25,26)/t13?,17-,18+,20-/m0/s1
Standard InChI Key: XRANYZPOLRGKGE-UJMJMXFNSA-N
Associated Targets(Human)
Glutamate receptor ionotropic kainate 2 368 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 353.42 | Molecular Weight (Monoisotopic): 353.1627 | AlogP: 3.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.63 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.85 | CX Basic pKa: 11.71 | CX LogP: 0.76 | CX LogD: -1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: 0.68 |
References
| 1. Cantrell BE, Zimmerman DM, Monn JA, Kamboj RK, Hoo KH, Tizzano JP, Pullar IA, Farrell LN, Bleakman D.. (1996) Synthesis of a series of aryl kainic acid analogs and evaluation in cells stably expressing the kainate receptor humGluR6., 39 (19): [PMID:8809152] [10.1021/jm960155a] |
Source
Source(1):