| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA153945
Max Phase: Preclinical
Molecular Formula: C12H16N2O4
Molecular Weight: 252.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(CC1=CCCCc2onc(O)c21)C(=O)O
Standard InChI: InChI=1S/C12H16N2O4/c1-13-8(12(16)17)6-7-4-2-3-5-9-10(7)11(15)14-18-9/h4,8,13H,2-3,5-6H2,1H3,(H,14,15)(H,16,17)
Standard InChI Key: PIJNTCAGCSJBOE-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate receptor ionotropic, kainate 722 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: 252.27 | Molecular Weight (Monoisotopic): 252.1110 | AlogP: 1.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.59 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.60 | CX Basic pKa: 7.59 | CX LogP: -1.14 | CX LogD: -1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: 0.48 |
References
| 1. Krogsgaard-Larsen P, Nielsen EO, Curtis DR.. (1984) Ibotenic acid analogues. Synthesis and biological and in vitro activity of conformationally restricted agonists at central excitatory amino acid receptors., 27 (5): [PMID:6325690] [10.1021/jm00371a005] |
Source
Source(1):