| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276178
Max Phase: Preclinical
Molecular Formula: C16H11ClN4O
Molecular Weight: 310.74
Associated Items:
Representations
Canonical SMILES: O=c1c2cncn2c2ccc(Cl)cc2n1Cc1cccnc1
Standard InChI: InChI=1S/C16H11ClN4O/c17-12-3-4-13-14(6-12)20(9-11-2-1-5-18-7-11)16(22)15-8-19-10-21(13)15/h1-8,10H,9H2
Standard InChI Key: VSHQZNAELPBUKM-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 |
|---|
Properties
| Molecular Weight: 310.74 | Molecular Weight (Monoisotopic): 310.0621 | AlogP: 2.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -1.50 |
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):