| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5081682
Max Phase: Preclinical
Molecular Formula: C19H14ClN3OS
Molecular Weight: 367.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(-c3cccs3)c(NC(=O)c3ccc(Cl)cc3)n2c1
Standard InChI: InChI=1S/C19H14ClN3OS/c1-12-4-9-16-21-17(15-3-2-10-25-15)18(23(16)11-12)22-19(24)13-5-7-14(20)8-6-13/h2-11H,1H3,(H,22,24)
Standard InChI Key: GVTBBTIQMDBGNJ-UHFFFAOYSA-N
Associated Targets(Human)
Gamma-aminobutyric acid receptor subunit alpha-4/beta-1/delta 32 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 367.86 | Molecular Weight (Monoisotopic): 367.0546 | AlogP: 5.28 | #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: | CX Basic pKa: 4.56 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -2.46 |
References
| 1. Rostrup F, Falk-Petersen CB, Harpso E K, Buchleithner S, Conforti I, Jung S, Gloriam DE, Schirmeister T, Wellendorph P, Fro Lund B.. (2021) Structural Determinants for the Mode of Action of Imidazopyridine DS2 at δ-Containing γ-Aminobutyric Acid Type A Receptors., 64 (8.0): [PMID:33847501] [10.1021/acs.jmedchem.0c02163] |
Source
Source(1):