| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218722
Max Phase: Preclinical
Molecular Formula: C21H16Br2FN3O2S
Molecular Weight: 553.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCF)cc1
Standard InChI: InChI=1S/C21H16Br2FN3O2S/c22-14-11-16(23)19-25-18(17-3-1-10-30-17)20(27(19)12-14)26-21(28)13-4-6-15(7-5-13)29-9-2-8-24/h1,3-7,10-12H,2,8-9H2,(H,26,28)
Standard InChI Key: UFFCNYGVJCILNW-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 27 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 184 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 553.25 | Molecular Weight (Monoisotopic): 550.9314 | AlogP: 6.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.41 | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: -1.76 |
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):