| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA224760
Max Phase: Preclinical
Molecular Formula: C14H9ClF3N3O3
Molecular Weight: 359.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C14H9ClF3N3O3/c15-9-4-5-12(21(23)24)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7H,(H2,19,20,22)
Standard InChI Key: GJUARCGMMKNBAL-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate receptor ionotropic kainate 1 340 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: 359.69 | Molecular Weight (Monoisotopic): 359.0285 | AlogP: 4.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.77 | CX Basic pKa: | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: -2.34 |
References
| 1. Valgeirsson J, Nielsen EO, Peters D, Mathiesen C, Kristensen AS, Madsen U.. (2004) Bioisosteric modifications of 2-arylureidobenzoic acids: selective noncompetitive antagonists for the homomeric kainate receptor subtype GluR5., 47 (27): [PMID:15615543] [10.1021/jm030638w] |
Source
Source(1):