| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4097333
Max Phase: Preclinical
Molecular Formula: C20H17BrN4O4
Molecular Weight: 457.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C2=NN(C3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc1
Standard InChI: InChI=1S/C20H17BrN4O4/c21-17-10-19(29-24-17)25-18(26)8-12-7-15-16(28-6-5-27-15)9-14(12)20(23-25)11-1-3-13(22)4-2-11/h1-4,7,9,19H,5-6,8,10,22H2
Standard InChI Key: WXZDBSUEQSNNNB-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate receptor ionotropic, AMPA 2 847 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: 457.28 | Molecular Weight (Monoisotopic): 456.0433 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.30 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -0.23 |
References
| 1. Espahbodinia M, Ettari R, Wen W, Wu A, Shen YC, Niu L, Grasso S, Zappalà M.. (2017) Development of novel N-3-bromoisoxazolin-5-yl substituted 2,3-benzodiazepines as noncompetitive AMPAR antagonists., 25 (14): [PMID:28571973] [10.1016/j.bmc.2017.05.036] |
Source
Source(1):