| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274722
Max Phase: Preclinical
Molecular Formula: C12H11N3O
Molecular Weight: 213.24
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c2cncn2c2ccccc21
Standard InChI: InChI=1S/C12H11N3O/c1-2-14-9-5-3-4-6-10(9)15-8-13-7-11(15)12(14)16/h3-8H,2H2,1H3
Standard InChI Key: KUJCGEDCOWHSGR-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-5 subunit 699 Activities
GABA receptor alpha-1 subunit 399 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 213.24 | Molecular Weight (Monoisotopic): 213.0902 | AlogP: 1.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 39.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.67 | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: -1.22 |
References
| 1. Károlyi BI, Potor A, Kapus GL, Fodor L, Bobok A, Krámos B, Magdó I, Bata I, Szabó G.. (2023) Novel imidazo[1,5-a]quinoxaline derivatives: SAR, selectivity and modeling challenges en route to the identification of an α5-GABAA receptor NAM., 80 [PMID:36549396] [10.1016/j.bmcl.2022.129107] |
Source
Source(1):