| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA154235
Max Phase: Preclinical
Molecular Formula: C11H14N2O4
Molecular Weight: 238.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CC1=CCCCc2onc(O)c21)C(=O)O
Standard InChI: InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)
Standard InChI Key: HJEPOXZLPHUVFE-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: 238.24 | Molecular Weight (Monoisotopic): 238.0954 | AlogP: 0.90 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.58 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.91 | CX Basic pKa: 7.58 | CX LogP: -1.36 | CX LogD: -2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: 0.45 |
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):