| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228009
Max Phase: Preclinical
Molecular Formula: C12H8N6OS
Molecular Weight: 284.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3cccs3)cnn12
Standard InChI: InChI=1S/C12H8N6OS/c19-12-10(8-3-4-13-15-8)16-17-11-7(6-14-18(11)12)9-2-1-5-20-9/h1-6,17H,(H,13,15)
Standard InChI Key: AAWJAXKPWAVKJQ-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
GABA A receptor alpha-5/beta-3/gamma-2 149 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: Small molecule | 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: 284.30 | Molecular Weight (Monoisotopic): 284.0480 | AlogP: 1.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.25 | CX Basic pKa: 0.91 | CX LogP: 2.31 | CX LogD: 2.30 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -2.14 |
References
| 1. Guerrini G, Ciciani G, Daniele S, Martini C, Costagli C, Guarino C, Selleri S.. (2018) A new class of pyrazolo[5,1-c][1,2,4]triazines as γ-aminobutyric type A (GABAA) receptor subtype ligand: synthesis and pharmacological evaluation., 26 (9): [PMID:29650463] [10.1016/j.bmc.2018.04.011] |
Source
Source(1):