| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA224831
Max Phase: Preclinical
Molecular Formula: C14H9BrClN3O2
Molecular Weight: 366.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(Br)c1)n1[nH]c(=O)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C14H9BrClN3O2/c15-8-2-1-3-10(6-8)17-14(21)19-12-7-9(16)4-5-11(12)13(20)18-19/h1-7H,(H,17,21)(H,18,20)
Standard InChI Key: NJZNUFXNUQGGMP-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: 366.60 | Molecular Weight (Monoisotopic): 364.9567 | AlogP: 3.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.90 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.58 |
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):