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ID: ALA4225681
Max Phase: Preclinical
Molecular Formula: C14H9FN6O
Molecular Weight: 296.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c(-c2cc[nH]n2)n[nH]c2c(-c3ccc(F)cc3)cnn12
Standard InChI: InChI=1S/C14H9FN6O/c15-9-3-1-8(2-4-9)10-7-17-21-13(10)20-19-12(14(21)22)11-5-6-16-18-11/h1-7,20H,(H,16,18)
Standard InChI Key: QHUWIGASFIKGKB-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
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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: 296.26 | Molecular Weight (Monoisotopic): 296.0822 | AlogP: 1.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.29 | CX Basic pKa: 0.91 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.71 |
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):