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ID: ALA123851
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ncn3c2c(=O)n(C(C)C)c2c(C)cccc23)cc1
Standard InChI: InChI=1S/C21H21N3O2/c1-13(2)24-19-14(3)6-5-7-17(19)23-12-22-18(20(23)21(24)25)15-8-10-16(26-4)11-9-15/h5-13H,1-4H3
Standard InChI Key: LEQWJVMWXBZLPN-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 5731 Activities
GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
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GABA A receptor alpha-3/beta-2/gamma-2 43 Activities
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Mus musculus 284745 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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 4.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.67 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -0.99 |
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):