| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090382
Max Phase: Preclinical
Molecular Formula: C19H11ClF3N3OS
Molecular Weight: 421.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2ccc(C(F)(F)F)cn12)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H11ClF3N3OS/c20-13-6-3-11(4-7-13)18(27)25-17-16(14-2-1-9-28-14)24-15-8-5-12(10-26(15)17)19(21,22)23/h1-10H,(H,25,27)
Standard InChI Key: WQJHMIKXSXRPAX-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: 421.83 | Molecular Weight (Monoisotopic): 421.0263 | AlogP: 5.99 | #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: 4.20 | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -2.40 |
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):