| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1222147
Max Phase: Preclinical
Molecular Formula: C17H23N3O6
Molecular Weight: 365.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](C[C@@H](CCCC(=O)NCC(=O)Nc1ccccc1)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C17H23N3O6/c18-13(17(25)26)9-11(16(23)24)5-4-8-14(21)19-10-15(22)20-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10,18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t11-,13+/m1/s1
Standard InChI Key: XKVOHIXGSHTPCI-YPMHNXCESA-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: 365.39 | Molecular Weight (Monoisotopic): 365.1587 | AlogP: 0.41 | #Rotatable Bonds: 11 |
| Polar Surface Area: 158.82 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.89 | CX Basic pKa: 9.53 | CX LogP: -2.37 | CX LogD: -5.41 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -0.36 |
References
| 1. Volgraf M, Gorostiza P, Numano R, Kramer RH, Isacoff EY, Trauner D.. (2006) Allosteric control of an ionotropic glutamate receptor with an optical switch., 2 (1): [PMID:16408092] [10.1038/nchembio756] |
Source
Source(1):