| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417719
Max Phase: Preclinical
Molecular Formula: C14H15NO2S
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CSCc1cccc2ccccc12)C(=O)O
Standard InChI: InChI=1S/C14H15NO2S/c15-13(14(16)17)9-18-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13H,8-9,15H2,(H,16,17)
Standard InChI Key: JAGNQYBQTJDHEI-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 1 233 Activities
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: 261.35 | Molecular Weight (Monoisotopic): 261.0823 | AlogP: 2.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.49 | CX Basic pKa: 9.14 | CX LogP: 0.21 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.27 |
References
| 1. Jurik A, Zdrazil B, Holy M, Stockner T, Sitte HH, Ecker GF.. (2015) A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)., 58 (5): [PMID:25679268] [10.1021/jm5015428] |
Source
Source(1):