| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA224785
Max Phase: Preclinical
Molecular Formula: C17H10BrClN2O4
Molecular Weight: 421.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(Cl)cc1Nc1c(Nc2cccc(Br)c2)c(=O)c1=O
Standard InChI: InChI=1S/C17H10BrClN2O4/c18-8-2-1-3-10(6-8)20-13-14(16(23)15(13)22)21-12-7-9(19)4-5-11(12)17(24)25/h1-7,20-21H,(H,24,25)
Standard InChI Key: QYFRNJPTCNVDDB-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: 421.63 | Molecular Weight (Monoisotopic): 419.9512 | AlogP: 3.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.73 | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -0.93 |
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):