| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5189320
Max Phase: Preclinical
Molecular Formula: C23H22FN3O3
Molecular Weight: 407.45
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC1)C2
Standard InChI: InChI=1S/C23H22FN3O3/c1-14-19(22(26-30-14)15-4-7-18(24)8-5-15)13-29-21-9-6-17-12-27(11-10-20(17)25-21)23(28)16-2-3-16/h4-9,16H,2-3,10-13H2,1H3
Standard InChI Key: ZDRPDEFDVKGPFQ-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; alpha-5/beta-3/gamma-2 1334 Activities
GABA-A receptor; alpha-1/beta-3/gamma-2 1565 Activities
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HERG 29587 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 407.45 | Molecular Weight (Monoisotopic): 407.1645 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.97 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.84 |
References
| 1. Szabó G, Éliás O, Erdélyi P, Potor A, Túrós GI, Károlyi BI, Varró G, Vaskó ÁG, Bata I, Kapus GL, Dohányos Z, Bobok AÁ, Fodor L, Thán M, Vastag M, Komlódi Z, Soukupné Kedves RÉ, Makó É, Süveges B, Greiner I.. (2022) Multiparameter Optimization of Naphthyridine Derivatives as Selective α5-GABAA Receptor Negative Allosteric Modulators., 65 (11.0): [PMID:35584373] [10.1021/acs.jmedchem.2c00414] |
Source
Source(1):