| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088545
Max Phase: Preclinical
Molecular Formula: C22H15N3OS2
Molecular Weight: 401.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c(-c2cccs2)nc2ccc(-c3cccs3)cn12)c1ccccc1
Standard InChI: InChI=1S/C22H15N3OS2/c26-22(15-6-2-1-3-7-15)24-21-20(18-9-5-13-28-18)23-19-11-10-16(14-25(19)21)17-8-4-12-27-17/h1-14H,(H,24,26)
Standard InChI Key: JKRZCIMCPLKHFV-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: 401.52 | Molecular Weight (Monoisotopic): 401.0657 | AlogP: 6.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.10 | CX LogP: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -1.80 |
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):