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ID: ALA338699
Max Phase: Preclinical
Molecular Formula: C20H16F3N3O
Molecular Weight: 371.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1c(=O)c2c(-c3ccc(C(F)(F)F)cc3)ncn2c2ccccc21
Standard InChI: InChI=1S/C20H16F3N3O/c1-12(2)26-16-6-4-3-5-15(16)25-11-24-17(18(25)19(26)27)13-7-9-14(10-8-13)20(21,22)23/h3-12H,1-2H3
Standard InChI Key: SEVYIJDPNSXFEB-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 5731 Activities
GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GABA A receptor alpha-3/beta-2/gamma-2 43 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 |
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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: 371.36 | Molecular Weight (Monoisotopic): 371.1245 | AlogP: 4.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.67 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.20 |
References
| 1. Jacobsen EJ, Stelzer LS, Belonga KL, Carter DB, Im WB, Sethy VH, Tang AH, VonVoigtlander PF, Petke JD.. (1996) 3-Phenyl-substituted imidazo[1,5-alpha]quinoxalin-4-ones and imidazo[1,5-alpha]quinoxaline ureas that have high affinity at the GABAA/benzodiazepine receptor complex., 39 (19): [PMID:8809170] [10.1021/jm960070+] |
Source
Source(1):