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ID: ALA4208437
Max Phase: Preclinical
Molecular Formula: C18H18BrN3OS
Molecular Weight: 404.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)C1CCCCC1
Standard InChI: InChI=1S/C18H18BrN3OS/c19-13-8-9-15-20-16(14-7-4-10-24-14)17(22(15)11-13)21-18(23)12-5-2-1-3-6-12/h4,7-12H,1-3,5-6H2,(H,21,23)
Standard InChI Key: ZGCKDVLTMBIQTH-UHFFFAOYSA-N
Associated Targets(non-human)
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 27 Activities
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta 24 Activities
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Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 184 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: 404.33 | Molecular Weight (Monoisotopic): 403.0354 | AlogP: 5.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.91 | CX Basic pKa: 4.22 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -2.32 |
References
| 1. Yakoub K, Jung S, Sattler C, Damerow H, Weber J, Kretzschmann A, Cankaya AS, Piel M, Rösch F, Haugaard AS, Frølund B, Schirmeister T, Lüddens H.. (2018) Structure-Function Evaluation of Imidazopyridine Derivatives Selective for δ-Subunit-Containing γ-Aminobutyric Acid Type A (GABAA) Receptors., 61 (5): [PMID:29451785] [10.1021/acs.jmedchem.7b01484] |
Source
Source(1):