| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4227473
Max Phase: Preclinical
Molecular Formula: C13H9N7O
Molecular Weight: 279.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccccn3)cnn12
Standard InChI: InChI=1S/C13H9N7O/c21-13-11(10-4-6-15-17-10)18-19-12-8(7-16-20(12)13)9-3-1-2-5-14-9/h1-7,19H,(H,15,17)
Standard InChI Key: XFKILQWTMMRNPP-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 |
|---|
Properties
| Molecular Weight: 279.26 | Molecular Weight (Monoisotopic): 279.0869 | AlogP: 0.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.23 | CX Basic pKa: 3.12 | CX LogP: 1.70 | CX LogD: 1.69 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -1.75 |
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):