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ID: ALA264999
Max Phase: Preclinical
Molecular Formula: C22H22N6O4
Molecular Weight: 434.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CC(=O)N2Cc3c(-c4noc(C5CC5)n4)ncn3-c3cccc1c32
Standard InChI: InChI=1S/C22H22N6O4/c1-22(2,3)31-21(30)26-10-16(29)27-9-15-17(19-24-20(32-25-19)12-7-8-12)23-11-28(15)14-6-4-5-13(26)18(14)27/h4-6,11-12H,7-10H2,1-3H3
Standard InChI Key: OYCSOHYBEPDQKO-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: 434.46 | Molecular Weight (Monoisotopic): 434.1703 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 106.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.15 |
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):