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ID: ALA141243
Max Phase: Preclinical
Molecular Formula: C17H14N6O2
Molecular Weight: 334.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CNc2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
Standard InChI: InChI=1S/C17H14N6O2/c24-13-6-18-10-2-1-3-11-15(10)22(13)7-12-14(19-8-23(11)12)16-20-17(25-21-16)9-4-5-9/h1-3,8-9,18H,4-7H2
Standard InChI Key: OZHYKVCSXJSSLT-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: 334.34 | Molecular Weight (Monoisotopic): 334.1178 | AlogP: 2.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.52 | CX LogP: 1.24 | CX LogD: 1.24 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.10 |
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):