| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5266379
Max Phase: Preclinical
Molecular Formula: C21H17N5O2
Molecular Weight: 371.40
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cc2ncn3c2c(=O)n(Cc2ccccn2)c2ccccc23)no1
Standard InChI: InChI=1S/C21H17N5O2/c1-14-10-16(24-28-14)11-17-20-21(27)25(12-15-6-4-5-9-22-15)18-7-2-3-8-19(18)26(20)13-23-17/h2-10,13H,11-12H2,1H3
Standard InChI Key: XVNAWJYDCPSULM-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: 371.40 | Molecular Weight (Monoisotopic): 371.1382 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.22 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.12 | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -1.64 |
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):