| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286390
Max Phase: Preclinical
Molecular Formula: C21H19N5O3
Molecular Weight: 389.42
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Cn2c(=O)c3cncn3c3ccccc32)cn1)N1CCOCC1
Standard InChI: InChI=1S/C21H19N5O3/c27-20(24-7-9-29-10-8-24)16-6-5-15(11-23-16)13-25-17-3-1-2-4-18(17)26-14-22-12-19(26)21(25)28/h1-6,11-12,14H,7-10,13H2
Standard InChI Key: XONHOCHEMKZDLD-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-1 subunit 399 Activities
GABA receptor alpha-5 subunit 699 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: 389.42 | Molecular Weight (Monoisotopic): 389.1488 | AlogP: 1.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.01 | CX LogP: 0.61 | CX LogD: 0.61 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.55 |
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):