| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276966
Max Phase: Preclinical
Molecular Formula: C17H13ClN4O2
Molecular Weight: 340.77
Associated Items:
Representations
Canonical SMILES: COc1cc(Cl)c2c(c1)n(Cc1cccnc1)c(=O)c1cncn12
Standard InChI: InChI=1S/C17H13ClN4O2/c1-24-12-5-13(18)16-14(6-12)21(9-11-3-2-4-19-7-11)17(23)15-8-20-10-22(15)16/h2-8,10H,9H2,1H3
Standard InChI Key: GDSKAAMFSMUYMJ-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: 340.77 | Molecular Weight (Monoisotopic): 340.0727 | AlogP: 2.75 | #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: 4.81 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.10 |
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):