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ID: ALA140631
Max Phase: Preclinical
Molecular Formula: C17H14N6O3
Molecular Weight: 350.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COn1c(=O)n2c3c(cccc31)-n1cnc(-c3noc(C4CC4)n3)c1C2
Standard InChI: InChI=1S/C17H14N6O3/c1-25-23-11-4-2-3-10-14(11)21(17(23)24)7-12-13(18-8-22(10)12)15-19-16(26-20-15)9-5-6-9/h2-4,8-9H,5-7H2,1H3
Standard InChI Key: TZOCFNOFVIRARU-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; alpha-1/beta-2/gamma-2 1171 Activities
Associated Targets(non-human)
GABA-A receptor; anion channel 5731 Activities
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Rattus norvegicus 775804 Activities
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GABA A receptor alpha-6/beta-2/gamma-2 55 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: 350.34 | Molecular Weight (Monoisotopic): 350.1127 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.90 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.04 |
References
| 1. Mickelson JW, Jacobsen EJ, Carter DB, Im HK, Im WB, Schreur PJ, Sethy VH, Tang AH, McGee JE, Petke JD.. (1996) High-affinity alpha-aminobutyric acid A/benzodiazepine ligands: synthesis and structure-activity relationship studies of a new series of tetracyclic imidazoquinoxalines., 39 (23): [PMID:8917654] [10.1021/jm960401i] |
Source
Source(1):