| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5087705
Max Phase: Preclinical
Molecular Formula: C24H17N3OS
Molecular Weight: 395.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2ccc(-c3ccccc3)cn12)c1ccccc1
Standard InChI: InChI=1S/C24H17N3OS/c28-24(18-10-5-2-6-11-18)26-23-22(20-12-7-15-29-20)25-21-14-13-19(16-27(21)23)17-8-3-1-4-9-17/h1-16H,(H,26,28)
Standard InChI Key: BGIVGFKUCWKITP-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: 395.49 | Molecular Weight (Monoisotopic): 395.1092 | AlogP: 5.98 | #Rotatable Bonds: 4 |
| 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: 4.28 | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.78 |
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):