| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267056
Max Phase: Preclinical
Molecular Formula: C18H15ClN4O2
Molecular Weight: 354.80
Associated Items:
Representations
Canonical SMILES: COc1cc(Cl)c2c(c1)n(Cc1cnccc1C)c(=O)c1cncn12
Standard InChI: InChI=1S/C18H15ClN4O2/c1-11-3-4-20-7-12(11)9-22-15-6-13(25-2)5-14(19)17(15)23-10-21-8-16(23)18(22)24/h3-8,10H,9H2,1-2H3
Standard InChI Key: JAFQLIBAKORRJE-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 |
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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 |
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Properties
| Molecular Weight: 354.80 | Molecular Weight (Monoisotopic): 354.0884 | AlogP: 3.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.61 | CX LogP: 2.11 | CX LogD: 2.10 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.95 |
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):