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ID: ALA4216298
Max Phase: Preclinical
Molecular Formula: C18H10Br2FN3OS
Molecular Weight: 495.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H10Br2FN3OS/c19-11-8-13(20)16-22-15(14-2-1-7-26-14)17(24(16)9-11)23-18(25)10-3-5-12(21)6-4-10/h1-9H,(H,23,25)
Standard InChI Key: IRXNDWVQEQWQIM-UHFFFAOYSA-N
Associated Targets(non-human)
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta 24 Activities
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 184 Activities
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Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 27 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 495.17 | Molecular Weight (Monoisotopic): 492.8895 | AlogP: 5.98 | #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: 13.97 | CX Basic pKa: 3.41 | CX LogP: 5.43 | CX LogD: 5.43 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: -2.05 |
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):